<?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">Saddle</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">wB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2svpp</scalar>
               </parameter>
               <parameter dictRef="cc:charge">
                  <scalar dataType="xsd:integer">-1</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="-3.64962205" y3="-2.56242906" z3="11.22301763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.73037522" y3="-2.56795634" z3="11.83755265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.51364686" y3="-2.49133375" z3="11.90928817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.61801071" y3="-1.65583506" z3="10.59191023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.72880431" y3="-3.82212473" z3="10.36293142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.70857688" y3="-3.86462511" z3="9.85192364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.65824278" y3="-4.72968358" z3="10.99442037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.63911035" y3="-3.88613614" z3="9.29948214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.67198113" y3="-4.8643455" z3="8.77468502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.63373651" y3="-3.8039816" z3="9.75030077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.76042304" y3="-2.3269749" z3="7.71598367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.12560546" y3="-0.67992665" z3="5.94433895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.09495702" y3="-0.89208864" z3="6.28860962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.20206187" y3="0.42338572" z3="5.83208907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.29931419" y3="-1.33779721" z3="4.56488067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.31687442" y3="-1.1220759" z3="4.18225519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.2478467" y3="-2.43246417" z3="4.70560762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.26493844" y3="-0.92853149" z3="3.51073281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.40503517" y3="-1.54589212" z3="2.60029023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.74910923" y3="-1.16687562" z3="3.88887818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.30887615" y3="0.54652456" z3="3.10673586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.10117616" y3="1.17834885" z3="3.98809794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.33648799" y3="0.8022353" z3="2.78406189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.67720168" y3="0.89475555" z3="1.99349218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.47129129" y3="0.30717397" z3="1.07958822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.62897688" y3="1.96519071" z3="1.72371667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.71531448" y3="0.67235633" z3="2.30141957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.6562427" y3="-2.86147597" z3="7.8475478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.08796257" y3="-1.15498286" z3="6.99555168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.15570421" y3="-0.98270775" z3="6.82449723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.85490494" y3="-2.84350007" z3="8.39204088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.83642367" y3="-0.93953857" z3="10.81012804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.86622389" y3="-1.57378562" z3="11.71550954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.39919665" y3="-0.01181174" z3="11.03108398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.36674282" y3="-1.47799036" z3="10.00458632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.59681189" y3="-0.64028031" z3="10.38258251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.10527548" y3="-1.58551455" z3="10.14326685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.16901441" y3="-0.18993381" z3="11.21271367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.67548836" y3="0.27555762" z3="9.1674828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.00953368" y3="-0.08816233" z3="8.36705806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.3093905" y3="1.28883325" z3="9.44751134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.09806396" y3="0.44834572" z3="8.63260406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-3.08096711" y3="0.31597627" z3="9.36070161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.14377915" y3="1.14146496" z3="7.7512161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.6496,-2.5624,11.223;-2.7304,-2.568,11.8376;-4.5136,-2.4913,11.9093;-3.618,-1.6558,10.5919;-3.7288,-3.8221,10.3629;-4.7086,-3.8646,9.8519;-3.6582,-4.7297,10.9944;-2.6391,-3.8861,9.2995;-2.672,-4.8643,8.7747;-1.6337,-3.804,9.7503;-1.7604,-2.327,7.716;-1.1256,-.6799,5.9443;-.095,-.8921,6.2886;-1.2021,.4234,5.8321;-1.2993,-1.3378,4.5649;-2.3169,-1.1221,4.1823;-1.2478,-2.4325,4.7056;-.2649,-.9285,3.5107;-.405,-1.5459,2.6003;.7491,-1.1669,3.8889;-.3089,.5465,3.1067;-.1012,1.1783,3.9881;-1.3365,.8022,2.7841;.6772,.8948,1.9935;.4713,.3072,1.0796;.629,1.9652,1.7237;1.7153,.6724,2.3014;-.6562,-2.8615,7.8475;-2.088,-1.155,6.9956;-3.1557,-.9827,6.8245;-2.8549,-2.8435,8.392;.8364,-.9395,10.8101;.8662,-1.5738,11.7155;1.3992,-.0118,11.0311;1.3667,-1.478,10.0046;-.5968,-.6403,10.3826;-1.1053,-1.5855,10.1433;-1.169,-.1899,11.2127;-.6755,.2756,9.1675;-.0095,-.0882,8.3671;-.3094,1.2888,9.4475;-2.0981,.4483,8.6326;-3.081,.316,9.3607;-2.1438,1.1415,7.7512;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603708514796</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">0.001998779942 0.000249859581 0.023873643793 0.008702727537</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.007955808 0.000023961 0.000099074 0.000120638 0.000205767 0.000407918 0.000543069 0.000792807 0.000954317 0.001550908 0.001786335 0.002040454 0.002814010 0.003111643 0.003514570 0.004491631 0.005122494 0.006581052 0.006643113 0.007753877 0.009199048 0.010290998 0.011813123 0.015738050 0.018098707 0.021730181 0.023639015 0.026415655 0.028273556 0.028991300 0.030295345 0.033199930 0.035751477 0.037508562 0.038739399 0.040749774 0.043905240 0.045214623 0.049149628 0.050134938 0.050893274 0.051865182 0.054337349 0.055093257 0.058706581 0.061643156 0.064116634 0.065990287 0.066102248 0.071032785 0.076102866 0.077021226 0.077366680 0.078652190 0.080826075 0.084440656 0.086736349 0.094584401 0.100517715 0.101836443 0.112718306 0.112789033 0.114709093 0.116805118 0.118371063 0.126105432 0.129764143 0.134594174 0.139023580 0.146010620 0.146291430 0.151396806 0.153556195 0.161774540 0.173924075 0.182887027 0.185595723 0.190972774 0.199137155 0.203137370 0.206665943 0.211167491 0.227192485 0.246409409 0.252750279 0.289657853 0.312204044 0.347737647 0.354625551 0.409550831 0.424344065 0.491653079 0.534544237 0.538163306 0.585875144 0.607012764 0.624444183 0.660752946 0.728877014 0.745752076 0.757039718 0.767832942 0.773513502 0.786674375 0.787539033 0.789934727 0.790641215 0.796364456 0.801053780 0.812930223 0.814923774 0.829242782 0.838197015 0.839607861 0.848522860 0.866247834 0.888181826 0.892264016 0.902026733 0.906089317 0.919732829 0.921633345 0.922595304 0.970747984 1.455337888 1.552937696</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.65136472" y3="-2.5666505" z3="11.23319631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.72983544" y3="-2.56589708" z3="11.84433057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.51350987" y3="-2.50274596" z3="11.92262902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.62880665" y3="-1.65934912" z3="10.60320312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.72396611" y3="-3.82538415" z3="10.37119518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.7040654" y3="-3.87244366" z3="9.86114071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.64815681" y3="-4.73307565" z3="11.0019026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.63439937" y3="-3.88246964" z3="9.30695399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.66367802" y3="-4.86089408" z3="8.78184506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.62925804" y3="-3.79742158" z3="9.7579251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.76076814" y3="-2.32499799" z3="7.71736309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.13037155" y3="-0.68649086" z3="5.93504075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.10010157" y3="-0.89583894" z3="6.28257309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.2092947" y3="0.41709194" z3="5.82379961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.29613194" y3="-1.34161989" z3="4.55312749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.31309548" y3="-1.12861523" z3="4.16729638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.24198823" y3="-2.43630417" z3="4.69245528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.2590781" y3="-0.92690583" z3="3.50385203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.39389114" y3="-1.54282293" z3="2.59163819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.75423682" y3="-1.16298137" z3="3.88546205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.30571825" y3="0.54888112" z3="3.10268603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.10069666" y3="1.17946802" z3="3.9855888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.33343458" y3="0.80297404" z3="2.77904324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.68103532" y3="0.90172727" z3="1.99142915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.47722179" y3="0.31611435" z3="1.07577559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.63110145" y3="1.97276598" z3="1.72428855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.71927067" y3="0.6805029" z3="2.29982682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.65327855" y3="-2.85298822" z3="7.85909757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.09407349" y3="-1.16934796" z3="6.98001322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.16178522" y3="-0.98869182" z3="6.81941437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.85455237" y3="-2.84028881" z3="8.40126358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.82877165" y3="-0.95227684" z3="10.80534495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.85620811" y3="-1.58475592" z3="11.71193432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.40726904" y3="-0.03240485" z3="11.01961094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.34336911" y3="-1.50093986" z3="9.99635847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.60349952" y3="-0.63290601" z3="10.38875614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.12859771" y3="-1.57101427" z3="10.15682318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.16191156" y3="-0.16995927" z3="11.22174743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.67688271" y3="0.27770678" z3="9.16963284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.02306114" y3="-0.10131653" z3="8.36639885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.29409256" y3="1.28777306" z3="9.43935003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.09822248" y3="0.47022313" z3="8.64432079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-3.08162727" y3="0.33984991" z3="9.36735439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.14365037" y3="1.14410784" z3="7.74938394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.6514,-2.5667,11.2332;-2.7298,-2.5659,11.8443;-4.5135,-2.5027,11.9226;-3.6288,-1.6593,10.6032;-3.724,-3.8254,10.3712;-4.7041,-3.8724,9.8611;-3.6482,-4.7331,11.0019;-2.6344,-3.8825,9.307;-2.6637,-4.8609,8.7818;-1.6293,-3.7974,9.7579;-1.7608,-2.325,7.7174;-1.1304,-.6865,5.935;-.1001,-.8958,6.2826;-1.2093,.4171,5.8238;-1.2961,-1.3416,4.5531;-2.3131,-1.1286,4.1673;-1.242,-2.4363,4.6925;-.2591,-.9269,3.5039;-.3939,-1.5428,2.5916;.7542,-1.163,3.8855;-.3057,.5489,3.1027;-.1007,1.1795,3.9856;-1.3334,.803,2.779;.681,.9017,1.9914;.4772,.3161,1.0758;.6311,1.9728,1.7243;1.7193,.6805,2.2998;-.6533,-2.853,7.8591;-2.0941,-1.1693,6.98;-3.1618,-.9887,6.8194;-2.8546,-2.8403,8.4013;.8288,-.9523,10.8053;.8562,-1.5848,11.7119;1.4073,-.0324,11.0196;1.3434,-1.5009,9.9964;-.6035,-.6329,10.3888;-1.1286,-1.571,10.1568;-1.1619,-.17,11.2217;-.6769,.2777,9.1696;-.0231,-.1013,8.3664;-.2941,1.2878,9.4394;-2.0982,.4702,8.6443;-3.0816,.3398,9.3674;-2.1437,1.1441,7.7494;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603667941245</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">0.001273185310 0.000171476454 0.035057736660 0.008702363905</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.007219644 -0.000115582 0.000034555 0.000121119 0.000200637 0.000395900 0.000523517 0.000789633 0.000940793 0.001558126 0.001762568 0.002050725 0.002813636 0.003109755 0.003482154 0.004490854 0.005124822 0.006557170 0.006650703 0.007764482 0.009196398 0.010292292 0.011806044 0.015732387 0.018097707 0.021729300 0.023640730 0.026414284 0.028272723 0.028989780 0.030295351 0.033196821 0.035750868 0.037508655 0.038739194 0.040748997 0.043896766 0.045214634 0.049149713 0.050134620 0.050894215 0.051865297 0.054337330 0.055095104 0.058706549 0.061632502 0.064113991 0.065989583 0.066101792 0.071031180 0.076102803 0.077020377 0.077367007 0.078652110 0.080825568 0.084440618 0.086736337 0.094584351 0.100518435 0.101836786 0.112718566 0.112789117 0.114709190 0.116805862 0.118370972 0.126105288 0.129764769 0.134594176 0.139023937 0.146010188 0.146291543 0.151396821 0.153556274 0.161774707 0.173924065 0.182886958 0.185595470 0.190972576 0.199136944 0.203138696 0.206665373 0.211176104 0.227206635 0.246419131 0.252763661 0.289657756 0.312204716 0.347738108 0.354625702 0.409550792 0.424344305 0.491656955 0.534546439 0.538166608 0.585875199 0.607013914 0.624447417 0.660754482 0.728877344 0.745786929 0.757039732 0.767833170 0.773515407 0.786673894 0.787539182 0.789934707 0.790640586 0.796366207 0.801054255 0.812930230 0.814924533 0.829243106 0.838202600 0.839607840 0.848523190 0.866248500 0.888206716 0.892264146 0.902031319 0.906091017 0.919735002 0.921633277 0.922595249 0.970744425 1.455500912 1.552938124</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.65439757" y3="-2.56568054" z3="11.23857092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.73418529" y3="-2.55786245" z3="11.85157442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.51824342" y3="-2.50755714" z3="11.92633278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.63688164" y3="-1.65878225" z3="10.60780765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.71635142" y3="-3.82571417" z3="10.37746118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.69520565" y3="-3.88014535" z3="9.86567519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.63546049" y3="-4.7321866" z3="11.00930369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.62432023" y3="-3.87682389" z3="9.3153661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.64652073" y3="-4.85615587" z3="8.79143339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.62061005" y3="-3.78506216" z3="9.76832872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.75786924" y3="-2.32079336" z3="7.72016001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.13437955" y3="-0.68762701" z3="5.92976783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.10376672" y3="-0.89281153" z3="6.2787478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.21728231" y3="0.41564096" z3="5.81786721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.29479363" y3="-1.34322529" z3="4.54748759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.31136715" y3="-1.13331145" z3="4.15891701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.23769899" y3="-2.43776975" z3="4.68672977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.25604376" y3="-0.92499486" z3="3.50124338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.38681208" y3="-1.54047736" z3="2.58817366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.75681603" y3="-1.1588456" z3="3.88543002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.30513884" y3="0.5510452" z3="3.10121075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.10360626" y3="1.18130927" z3="3.98514444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.33267308" y3="0.80310204" z3="2.77538855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.68339139" y3="0.90731883" z3="1.99260206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.48287759" y3="0.32253107" z3="1.07569102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.63180045" y3="1.97860575" z3="1.72678014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.72142332" y3="0.68792462" z3="2.30301023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.64701623" y3="-2.84084944" z3="7.86716569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.09742296" y3="-1.17404585" z3="6.97347871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.165321" y3="-0.99507163" z3="6.81507733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.84920923" y3="-2.83710827" z3="8.40817083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.81937546" y3="-0.97032012" z3="10.79816601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.84319555" y3="-1.59595276" z3="11.70967881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.41832075" y3="-0.06005987" z3="10.99907575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.31382239" y3="-1.5359976" z3="9.98785687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61071763" y3="-0.62642895" z3="10.39317564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.15602328" y3="-1.55624612" z3="10.1734299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.15288211" y3="-0.14680573" z3="11.22799246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.67811471" y3="0.27511459" z3="9.16684554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.03044538" y3="-0.11833454" z3="8.36580975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.28491759" y3="1.28370634" z3="9.42563136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.09839508" y3="0.47487152" z3="8.64306281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-3.0823751" y3="0.34670208" z3="9.36551204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.14293628" y3="1.14456253" z3="7.74603787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.6544,-2.5657,11.2386;-2.7342,-2.5579,11.8516;-4.5182,-2.5076,11.9263;-3.6369,-1.6588,10.6078;-3.7164,-3.8257,10.3775;-4.6952,-3.8801,9.8657;-3.6355,-4.7322,11.0093;-2.6243,-3.8768,9.3154;-2.6465,-4.8562,8.7914;-1.6206,-3.7851,9.7683;-1.7579,-2.3208,7.7202;-1.1344,-.6876,5.9298;-.1038,-.8928,6.2787;-1.2173,.4156,5.8179;-1.2948,-1.3432,4.5475;-2.3114,-1.1333,4.1589;-1.2377,-2.4378,4.6867;-.256,-.925,3.5012;-.3868,-1.5405,2.5882;.7568,-1.1588,3.8854;-.3051,.551,3.1012;-.1036,1.1813,3.9851;-1.3327,.8031,2.7754;.6834,.9073,1.9926;.4829,.3225,1.0757;.6318,1.9786,1.7268;1.7214,.6879,2.303;-.647,-2.8408,7.8672;-2.0974,-1.174,6.9735;-3.1653,-.9951,6.8151;-2.8492,-2.8371,8.4082;.8194,-.9703,10.7982;.8432,-1.596,11.7097;1.4183,-.0601,10.9991;1.3138,-1.536,9.9879;-.6107,-.6264,10.3932;-1.156,-1.5562,10.1734;-1.1529,-.1468,11.228;-.6781,.2751,9.1668;-.0304,-.1183,8.3658;-.2849,1.2837,9.4256;-2.0984,.4749,8.6431;-3.0824,.3467,9.3655;-2.1429,1.1446,7.746;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603690705317</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">0.000929966804 0.000190004331 0.033701023309 0.008704835422</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.007463984 0.000029905 0.000112343 0.000171201 0.000223407 0.000400259 0.000612515 0.000787826 0.000990566 0.001565474 0.001755326 0.002051014 0.002814600 0.003110595 0.003505267 0.004492861 0.005124833 0.006559893 0.006650263 0.007762361 0.009197285 0.010293145 0.011811997 0.015736437 0.018099890 0.021730112 0.023640672 0.026420601 0.028273067 0.028990930 0.030295358 0.033199848 0.035751277 0.037510440 0.038739327 0.040749682 0.043908257 0.045214681 0.049149775 0.050134393 0.050893676 0.051866137 0.054337300 0.055098239 0.058706662 0.061635164 0.064115377 0.065989317 0.066102849 0.071032277 0.076105409 0.077022906 0.077368595 0.078652032 0.080825431 0.084440528 0.086736670 0.094584238 0.100518388 0.101836510 0.112718825 0.112789504 0.114709221 0.116807148 0.118371039 0.126105684 0.129764664 0.134594475 0.139023691 0.146012328 0.146293423 0.151396645 0.153556184 0.161774573 0.173924090 0.182887816 0.185598008 0.190977925 0.199137426 0.203174131 0.206675877 0.211173324 0.227206004 0.246424556 0.252812420 0.289657966 0.312207471 0.347740540 0.354649915 0.409550771 0.424344173 0.491656792 0.534546860 0.538166596 0.585875215 0.607013893 0.624448360 0.660754566 0.728878122 0.745799648 0.757039802 0.767833217 0.773515682 0.786674745 0.787539502 0.789934708 0.790640191 0.796366100 0.801055033 0.812930456 0.814925096 0.829243247 0.838206764 0.839607854 0.848523195 0.866248936 0.888259565 0.892264061 0.902033561 0.906091521 0.919735337 0.921633536 0.922595469 0.970775696 1.455561251 1.552945052</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.66651692" y3="-2.56340909" z3="11.23853351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.75296961" y3="-2.54698671" z3="11.86137455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.5379831" y3="-2.51044342" z3="11.91711081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.64937103" y3="-1.65781364" z3="10.60600592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.70987394" y3="-3.82617688" z3="10.37975298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.68450893" y3="-3.89137989" z3="9.861026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.62473316" y3="-4.73025523" z3="11.01441441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.61004296" y3="-3.86970651" z3="9.32529087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.61847445" y3="-4.85071336" z3="8.80399122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.6103389" y3="-3.76652181" z3="9.78498286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.75160617" y3="-2.31694303" z3="7.72328395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.13496344" y3="-0.68514305" z3="5.92920582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.10327838" y3="-0.88659631" z3="6.27704926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.22133695" y3="0.41763512" z3="5.81572926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.29512617" y3="-1.34311011" z3="4.54830009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.31217536" y3="-1.13555472" z3="4.15980189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.23574915" y3="-2.43737366" z3="4.68878108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.25721949" y3="-0.92375348" z3="3.50176999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.38685804" y3="-1.53975319" z3="2.58895272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.75590413" y3="-1.15582017" z3="3.88628085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.30856356" y3="0.55212156" z3="3.10142158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.11063298" y3="1.18290088" z3="3.98578376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.33582282" y3="0.80193239" z3="2.77298979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.68214805" y3="0.91050668" z3="1.995483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.48580086" y3="0.32494446" z3="1.07816788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.62858085" y3="1.98158846" z3="1.72926177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.71983574" y3="0.69389053" z3="2.30901635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.63918709" y3="-2.83315009" z3="7.86941188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.09505645" y3="-1.1717986" z3="6.97550303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.16385584" y3="-0.99765206" z3="6.81659522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.83995863" y3="-2.83456278" z3="8.41389057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.81277" y3="-0.98887199" z3="10.79000087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.83252021" y3="-1.60782577" z3="11.70627733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.42968417" y3="-0.08814189" z3="10.97886878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.28939877" y3="-1.56969862" z3="9.97987193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61394082" y3="-0.62242843" z3="10.39344269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.1762682" y3="-1.54394688" z3="10.18312162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.14241457" y3="-0.12978242" z3="11.22932886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.67583748" y3="0.27264541" z3="9.16200029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.02780866" y3="-0.12804921" z3="8.36526726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.27992399" y3="1.28105566" z3="9.41528732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.09526043" y3="0.47213562" z3="8.63450168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-3.0803656" y3="0.34711478" z3="9.35674185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.13698129" y3="1.14427883" z3="7.73849951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.6665,-2.5634,11.2385;-2.753,-2.547,11.8614;-4.538,-2.5104,11.9171;-3.6494,-1.6578,10.606;-3.7099,-3.8262,10.3798;-4.6845,-3.8914,9.861;-3.6247,-4.7303,11.0144;-2.61,-3.8697,9.3253;-2.6185,-4.8507,8.804;-1.6103,-3.7665,9.785;-1.7516,-2.3169,7.7233;-1.135,-.6851,5.9292;-.1033,-.8866,6.277;-1.2213,.4176,5.8157;-1.2951,-1.3431,4.5483;-2.3122,-1.1356,4.1598;-1.2357,-2.4374,4.6888;-.2572,-.9238,3.5018;-.3869,-1.5398,2.589;.7559,-1.1558,3.8863;-.3086,.5521,3.1014;-.1106,1.1829,3.9858;-1.3358,.8019,2.773;.6821,.9105,1.9955;.4858,.3249,1.0782;.6286,1.9816,1.7293;1.7198,.6939,2.309;-.6392,-2.8332,7.8694;-2.0951,-1.1718,6.9755;-3.1639,-.9977,6.8166;-2.84,-2.8346,8.4139;.8128,-.9889,10.79;.8325,-1.6078,11.7063;1.4297,-.0881,10.9789;1.2894,-1.5697,9.9799;-.6139,-.6224,10.3934;-1.1763,-1.5439,10.1831;-1.1424,-.1298,11.2293;-.6758,.2726,9.162;-.0278,-.128,8.3653;-.2799,1.2811,9.4153;-2.0953,.4721,8.6345;-3.0804,.3471,9.3567;-2.137,1.1443,7.7385;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603709058927</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">0.000598987639 0.000148121944 0.034261992411 0.008699830471</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.007458308 0.000028416 0.000123172 0.000175094 0.000211483 0.000422861 0.000600332 0.000808240 0.000988209 0.001566268 0.001786341 0.002051024 0.002814682 0.003110682 0.003505586 0.004492897 0.005124896 0.006561162 0.006654117 0.007766429 0.009197268 0.010292969 0.011813067 0.015736177 0.018101909 0.021730437 0.023640678 0.026420779 0.028273214 0.028990692 0.030295607 0.033199900 0.035751195 0.037509568 0.038739281 0.040749434 0.043906024 0.045214825 0.049149690 0.050133967 0.050893332 0.051865489 0.054337343 0.055096951 0.058706351 0.061633578 0.064115482 0.065989399 0.066100991 0.071032108 0.076104391 0.077022126 0.077366033 0.078651966 0.080824960 0.084439501 0.086736818 0.094584375 0.100518417 0.101836898 0.112718052 0.112788606 0.114709180 0.116806279 0.118371040 0.126106017 0.129765235 0.134594380 0.139023457 0.146011767 0.146292506 0.151396602 0.153556102 0.161774573 0.173924122 0.182888831 0.185598310 0.190978561 0.199137553 0.203160410 0.206675685 0.211169973 0.227204766 0.246421339 0.252778105 0.289657847 0.312207324 0.347740710 0.354644435 0.409550800 0.424343384 0.491656959 0.534547919 0.538166494 0.585875233 0.607013900 0.624451740 0.660754652 0.728878039 0.745799362 0.757039854 0.767833269 0.773516179 0.786675124 0.787540112 0.789934602 0.790640936 0.796366115 0.801054936 0.812930764 0.814925117 0.829243283 0.838206215 0.839607759 0.848523190 0.866249142 0.888252997 0.892264783 0.902033748 0.906091388 0.919735529 0.921633339 0.922595559 0.970776997 1.455559828 1.552945227</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.67618245" y3="-2.56095008" z3="11.23406572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.76741665" y3="-2.53583409" z3="11.86362923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.5530336" y3="-2.51141979" z3="11.90594039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.66040677" y3="-1.65758438" z3="10.59818102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.70463099" y3="-3.82713819" z3="10.37987333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.67551112" y3="-3.90162317" z3="9.85548833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.61641603" y3="-4.72814744" z3="11.01841962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.59847454" y3="-3.86598267" z3="9.33197335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.59722229" y3="-4.84792763" z3="8.81281425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.60219802" y3="-3.75543415" z3="9.79711292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.74328322" y3="-2.3137862" z3="7.72797606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.13142644" y3="-0.68263806" z3="5.93159088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.09890245" y3="-0.88114451" z3="6.27860913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.22036844" y3="0.4197018" z3="5.81629556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.29186704" y3="-1.34337736" z3="4.55205115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.3099974" y3="-1.13904613" z3="4.16464439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.22949564" y3="-2.43727994" z3="4.69417471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.25640996" y3="-0.92292132" z3="3.50354481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.38511145" y3="-1.54106801" z3="2.59204161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.75783558" y3="-1.15112896" z3="3.88746189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.31276552" y3="0.55203761" z3="3.10047339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.11772514" y3="1.18514802" z3="3.98377795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.3406855" y3="0.79757574" z3="2.77086062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.67751167" y3="0.91193684" z3="1.99470413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.48435437" y3="0.32366121" z3="1.07847297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.61998139" y3="1.98224921" z3="1.72618521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.7157288" y3="0.70004587" z3="2.30972721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.62952487" y3="-2.82691088" z3="7.8752576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.08950716" y3="-1.16924766" z3="6.97983704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.15883871" y3="-0.99938478" z3="6.81979876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.83065022" y3="-2.83429009" z3="8.41723176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.80527608" y3="-1.00921848" z3="10.77979724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.82266466" y3="-1.62355797" z3="11.69918638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.44236153" y3="-0.12004547" z3="10.9572235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.26023387" y3="-1.60396062" z3="9.96706714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61835958" y3="-0.61642943" z3="10.39625948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.20099689" y3="-1.52744744" z3="10.19461907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.12945889" y3="-0.11165019" z3="11.23610582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.67558231" y3="0.27577829" z3="9.16233883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.0254747" y3="-0.12757356" z3="8.36881124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.27922409" y3="1.28429699" z3="9.4139119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.09368547" y3="0.47403386" z3="8.63017361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-3.08063757" y3="0.35030743" z3="9.35041423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.1328386" y3="1.14676311" z3="7.73424944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.6762,-2.561,11.2341;-2.7674,-2.5358,11.8636;-4.553,-2.5114,11.9059;-3.6604,-1.6576,10.5982;-3.7046,-3.8271,10.3799;-4.6755,-3.9016,9.8555;-3.6164,-4.7281,11.0184;-2.5985,-3.866,9.332;-2.5972,-4.8479,8.8128;-1.6022,-3.7554,9.7971;-1.7433,-2.3138,7.728;-1.1314,-.6826,5.9316;-.0989,-.8811,6.2786;-1.2204,.4197,5.8163;-1.2919,-1.3434,4.5521;-2.31,-1.139,4.1646;-1.2295,-2.4373,4.6942;-.2564,-.9229,3.5035;-.3851,-1.5411,2.592;.7578,-1.1511,3.8875;-.3128,.552,3.1005;-.1177,1.1851,3.9838;-1.3407,.7976,2.7709;.6775,.9119,1.9947;.4844,.3237,1.0785;.62,1.9822,1.7262;1.7157,.7,2.3097;-.6295,-2.8269,7.8753;-2.0895,-1.1692,6.9798;-3.1588,-.9994,6.8198;-2.8307,-2.8343,8.4172;.8053,-1.0092,10.7798;.8227,-1.6236,11.6992;1.4424,-.12,10.9572;1.2602,-1.604,9.9671;-.6184,-.6164,10.3963;-1.201,-1.5274,10.1946;-1.1295,-.1117,11.2361;-.6756,.2758,9.1623;-.0255,-.1276,8.3688;-.2792,1.2843,9.4139;-2.0937,.474,8.6302;-3.0806,.3503,9.3504;-2.1328,1.1468,7.7342;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603722337756</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">0.000940031461 0.000186668520 0.034806371291 0.008696665894</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.007460058 0.000024030 0.000120561 0.000145575 0.000212218 0.000418470 0.000597811 0.000808482 0.001010028 0.001566691 0.001799739 0.002052119 0.002814683 0.003111414 0.003506537 0.004493008 0.005125062 0.006560369 0.006655323 0.007765303 0.009197132 0.010293383 0.011813270 0.015736182 0.018101295 0.021730354 0.023640646 0.026420923 0.028273021 0.028990696 0.030295503 0.033199894 0.035751154 0.037509486 0.038739307 0.040749367 0.043907768 0.045214771 0.049149774 0.050133366 0.050892987 0.051865103 0.054337161 0.055096042 0.058703839 0.061633717 0.064115625 0.065988721 0.066098698 0.071032063 0.076104019 0.077021918 0.077364917 0.078651929 0.080824408 0.084438022 0.086736755 0.094584371 0.100518424 0.101836589 0.112717327 0.112787802 0.114709154 0.116806097 0.118371054 0.126105921 0.129765228 0.134594561 0.139023094 0.146011023 0.146290668 0.151395988 0.153555993 0.161774248 0.173924060 0.182888473 0.185598204 0.190972023 0.199137243 0.203145192 0.206675462 0.211166987 0.227204694 0.246417541 0.252745923 0.289656391 0.312205590 0.347738632 0.354633419 0.409551035 0.424341968 0.491656814 0.534545163 0.538166300 0.585875229 0.607013901 0.624445236 0.660754723 0.728878033 0.745798578 0.757039865 0.767833297 0.773516241 0.786675090 0.787540162 0.789934436 0.790638987 0.796366033 0.801054802 0.812930232 0.814925129 0.829243293 0.838203080 0.839607527 0.848523170 0.866249162 0.888239035 0.892263825 0.902033832 0.906091273 0.919735485 0.921632588 0.922595219 0.970777083 1.455560200 1.552944878</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.68476381" y3="-2.55706169" z3="11.23161607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.78032626" y3="-2.52224039" z3="11.86689705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.5663574" y3="-2.51210572" z3="11.89762234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.67194345" y3="-1.65589263" z3="10.59257811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69760527" y3="-3.82667561" z3="10.38188984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.66497296" y3="-3.91147862" z3="9.85251151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.60503807" y3="-4.724612" z3="11.02416207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.58538829" y3="-3.85944663" z3="9.34019508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.57317711" y3="-4.84241041" z3="8.82306159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.59262284" y3="-3.74006069" z3="9.81092162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.73580246" y3="-2.30978031" z3="7.73108235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.12769237" y3="-0.67942475" z3="5.93273831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.09435937" y3="-0.87394002" z3="6.2796854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.21988907" y3="0.42227663" z3="5.81448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.28694215" y3="-1.34443664" z3="4.55512156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.30628684" y3="-1.14517817" z3="4.1681711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.21988912" y3="-2.43775233" z3="4.69981513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.25414747" y3="-0.9221326" z3="3.50462376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.380636" y3="-1.54336692" z3="2.59487285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.76145409" y3="-1.14457517" z3="3.88843601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.31765211" y3="0.55150026" z3="3.0975794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.12605236" y3="1.18793832" z3="3.97927199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.34669458" y3="0.79104702" z3="2.76698946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.67120474" y3="0.91353533" z3="1.99120459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.48148825" y3="0.32182853" z3="1.07643379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.60821732" y3="1.98284969" z3="1.71982554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.71040597" y3="0.70792585" z3="2.30721562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.62168314" y3="-2.82211976" z3="7.87630562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.08391577" y3="-1.16516272" z3="6.98325193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.15368181" y3="-0.99799965" z3="6.82298085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.82118217" y3="-2.83094678" z3="8.42258858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.79357253" y3="-1.03267485" z3="10.77288059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.80626317" y3="-1.64792597" z3="11.69169273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.44554732" y3="-0.15485184" z3="10.94703137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.23278741" y3="-1.63367925" z3="9.95759493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.62468218" y3="-0.6162206" z3="10.39693387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.22271029" y3="-1.51672643" z3="10.19764998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.12331618" y3="-0.10530358" z3="11.2395833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.67466571" y3="0.27805913" z3="9.16396852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.02201027" y3="-0.12581912" z3="8.3726572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.2773035" y3="1.28556733" z3="9.41814644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.09071258" y3="0.47853073" z3="8.62609747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-3.08041955" y3="0.35857461" z3="9.34375123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.12478008" y3="1.15175576" z3="7.73025613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.6848,-2.5571,11.2316;-2.7803,-2.5222,11.8669;-4.5664,-2.5121,11.8976;-3.6719,-1.6559,10.5926;-3.6976,-3.8267,10.3819;-4.665,-3.9115,9.8525;-3.605,-4.7246,11.0242;-2.5854,-3.8594,9.3402;-2.5732,-4.8424,8.8231;-1.5926,-3.7401,9.8109;-1.7358,-2.3098,7.7311;-1.1277,-.6794,5.9327;-.0944,-.8739,6.2797;-1.2199,.4223,5.8145;-1.2869,-1.3444,4.5551;-2.3063,-1.1452,4.1682;-1.2199,-2.4378,4.6998;-.2541,-.9221,3.5046;-.3806,-1.5434,2.5949;.7615,-1.1446,3.8884;-.3177,.5515,3.0976;-.1261,1.1879,3.9793;-1.3467,.791,2.767;.6712,.9135,1.9912;.4815,.3218,1.0764;.6082,1.9828,1.7198;1.7104,.7079,2.3072;-.6217,-2.8221,7.8763;-2.0839,-1.1652,6.9833;-3.1537,-.998,6.823;-2.8212,-2.8309,8.4226;.7936,-1.0327,10.7729;.8063,-1.6479,11.6917;1.4455,-.1549,10.947;1.2328,-1.6337,9.9576;-.6247,-.6162,10.3969;-1.2227,-1.5167,10.1976;-1.1233,-.1053,11.2396;-.6747,.2781,9.164;-.022,-.1258,8.3727;-.2773,1.2856,9.4181;-2.0907,.4785,8.6261;-3.0804,.3586,9.3438;-2.1248,1.1518,7.7303;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603733577889</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">0.000331345594 0.000090156031 0.036219018593 0.008696560639</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.007460000 -0.000002447 0.000063578 0.000135751 0.000208214 0.000432288 0.000612010 0.000808728 0.001100148 0.001568146 0.001810177 0.002055623 0.002814694 0.003112059 0.003505955 0.004493135 0.005125036 0.006560356 0.006657774 0.007764933 0.009197382 0.010293216 0.011814536 0.015736107 0.018100306 0.021730279 0.023640485 0.026421570 0.028273039 0.028990700 0.030295795 0.033199843 0.035751151 0.037509588 0.038739311 0.040749377 0.043908245 0.045214757 0.049149814 0.050131683 0.050892128 0.051864658 0.054336881 0.055094164 0.058701858 0.061631369 0.064115254 0.065987851 0.066097516 0.071031895 0.076104291 0.077022287 0.077366034 0.078651798 0.080824292 0.084439781 0.086736700 0.094584454 0.100518412 0.101836523 0.112716489 0.112786942 0.114709117 0.116806797 0.118371139 0.126105991 0.129765157 0.134594573 0.139022626 0.146010960 0.146290058 0.151395248 0.153556014 0.161774059 0.173923974 0.182888637 0.185598190 0.190971932 0.199136548 0.203147478 0.206678304 0.211171489 0.227203790 0.246416709 0.252740355 0.289656114 0.312205376 0.347737844 0.354632959 0.409550995 0.424340996 0.491656821 0.534547188 0.538166453 0.585875225 0.607014005 0.624444338 0.660754962 0.728878030 0.745798729 0.757039889 0.767833312 0.773516285 0.786675433 0.787540565 0.789937023 0.790647398 0.796366041 0.801054621 0.812935633 0.814926203 0.829243766 0.838206764 0.839607555 0.848523209 0.866249381 0.888241097 0.892264086 0.902034122 0.906091141 0.919735586 0.921632775 0.922602519 0.970783405 1.455567365 1.552947401</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.69242083" y3="-2.55979233" z3="11.23051318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.79179734" y3="-2.52129515" z3="11.87043513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.57756426" y3="-2.51912482" z3="11.89193951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.68013486" y3="-1.6585048" z3="10.59184279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69501424" y3="-3.82875469" z3="10.38027937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65894214" y3="-3.91772988" z3="9.8459342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.60179146" y3="-4.7263273" z3="11.02264784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.57741447" y3="-3.85575036" z3="9.34424791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.55709821" y3="-4.83843052" z3="8.82729899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58793572" y3="-3.73046812" z3="9.82008521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.72968161" y3="-2.30522912" z3="7.73551891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.12432755" y3="-0.67533544" z3="5.93605704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.09052616" y3="-0.86595934" z3="6.28370545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.21973232" y3="0.42572633" z3="5.81493017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.28148972" y3="-1.34471873" z3="4.56036331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.30154077" y3="-1.14999523" z3="4.17304918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.21069259" y3="-2.4373743" z3="4.70810801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.25040871" y3="-0.92187991" z3="3.50845128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.37494469" y3="-1.54621545" z3="2.60057694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.76603393" y3="-1.13960615" z3="3.89266264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.31928813" y3="0.55027646" z3="3.09707408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.12908994" y3="1.1899617" z3="3.97667993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.349393" y3="0.78530534" z3="2.76668804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.6672556" y3="0.91239774" z3="1.98871097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.4786563" y3="0.31739696" z3="1.07589122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.60039125" y3="1.98064883" z3="1.71421332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.70739455" y3="0.71123393" z3="2.304332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.61442902" y3="-2.81519673" z3="7.88179509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.07972079" y3="-1.16086849" z3="6.98757449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.14972044" y3="-0.99733511" z3="6.82549335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.81449981" y3="-2.82864412" z3="8.42542682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.78790303" y3="-1.05045289" z3="10.75819855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.80038907" y3="-1.65683529" z3="11.68325299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.46271779" y3="-0.1839539" z3="10.9140262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.20115594" y3="-1.66989827" z3="9.93995396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.62812278" y3="-0.60850669" z3="10.39982492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.24622717" y3="-1.49863912" z3="10.20927719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.10753034" y3="-0.08691845" z3="11.24888891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.67647421" y3="0.28447408" z3="9.1654578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.0216965" y3="-0.11906914" z3="8.37568153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.28085445" y3="1.29264216" z3="9.41939171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.09183495" y3="0.48163268" z3="8.6247697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-3.08215222" y3="0.36077758" z3="9.34163163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.12576786" y3="1.15572337" z3="7.72949138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.6924,-2.5598,11.2305;-2.7918,-2.5213,11.8704;-4.5776,-2.5191,11.8919;-3.6801,-1.6585,10.5918;-3.695,-3.8288,10.3803;-4.6589,-3.9177,9.8459;-3.6018,-4.7263,11.0226;-2.5774,-3.8558,9.3442;-2.5571,-4.8384,8.8273;-1.5879,-3.7305,9.8201;-1.7297,-2.3052,7.7355;-1.1243,-.6753,5.9361;-.0905,-.866,6.2837;-1.2197,.4257,5.8149;-1.2815,-1.3447,4.5604;-2.3015,-1.15,4.173;-1.2107,-2.4374,4.7081;-.2504,-.9219,3.5085;-.3749,-1.5462,2.6006;.766,-1.1396,3.8927;-.3193,.5503,3.0971;-.1291,1.19,3.9767;-1.3494,.7853,2.7667;.6673,.9124,1.9887;.4787,.3174,1.0759;.6004,1.9806,1.7142;1.7074,.7112,2.3043;-.6144,-2.8152,7.8818;-2.0797,-1.1609,6.9876;-3.1497,-.9973,6.8255;-2.8145,-2.8286,8.4254;.7879,-1.0505,10.7582;.8004,-1.6568,11.6833;1.4627,-.184,10.914;1.2012,-1.6699,9.94;-.6281,-.6085,10.3998;-1.2462,-1.4986,10.2093;-1.1075,-.0869,11.2489;-.6765,.2845,9.1655;-.0217,-.1191,8.3757;-.2809,1.2926,9.4194;-2.0918,.4816,8.6248;-3.0822,.3608,9.3416;-2.1258,1.1557,7.7295;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603730867269</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">0.001936741690 0.000390391795 0.032738598189 0.008699943125</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.007460162 -0.000444681 0.000084272 0.000135586 0.000215478 0.000432328 0.000623210 0.000810716 0.001376534 0.001604367 0.001981870 0.002255566 0.002815863 0.003135196 0.003512805 0.004494505 0.005125847 0.006566929 0.006668883 0.007766199 0.009198613 0.010294004 0.011814913 0.015736101 0.018099757 0.021730199 0.023640085 0.026422172 0.028273420 0.028990836 0.030295994 0.033199941 0.035751162 0.037512178 0.038739486 0.040749373 0.043909648 0.045214813 0.049150468 0.050131301 0.050890980 0.051864028 0.054336799 0.055092085 0.058700310 0.061630456 0.064115556 0.065989439 0.066112745 0.071031818 0.076108433 0.077025153 0.077385641 0.078651759 0.080824248 0.084454064 0.086736689 0.094584662 0.100518420 0.101836514 0.112719646 0.112789969 0.114709859 0.116826802 0.118371322 0.126106033 0.129765100 0.134594539 0.139022145 0.146011652 0.146298278 0.151395736 0.153556127 0.161773561 0.173924305 0.182889809 0.185598835 0.191064706 0.199136671 0.203268216 0.206689823 0.211220363 0.227224636 0.246422584 0.252967335 0.289655151 0.312209705 0.347753126 0.354800882 0.409550974 0.424340197 0.491656861 0.534617299 0.538178133 0.585875243 0.607014087 0.624448693 0.660755165 0.728878054 0.745822821 0.757040017 0.767833800 0.773517428 0.786677188 0.787541907 0.789942220 0.790683140 0.796366161 0.801054945 0.812935304 0.814926191 0.829244607 0.838311701 0.839612163 0.848523486 0.866249583 0.888441539 0.892268087 0.902034853 0.906091118 0.919735940 0.921632841 0.922618114 0.970786288 1.455570272 1.552948143</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.70908724" y3="-2.55989166" z3="11.23004744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.81449774" y3="-2.51206682" z3="11.87881512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.60134186" y3="-2.52682812" z3="11.88290265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.69887773" y3="-1.65895427" z3="10.59081164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69179396" y3="-3.83031103" z3="10.38043852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65118919" y3="-3.92998414" z3="9.83864283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.59385231" y3="-4.72655896" z3="11.02426123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.56593072" y3="-3.84672078" z3="9.35273518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.5318398" y3="-4.82916622" z3="8.83529395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58104706" y3="-3.71278768" z3="9.83666727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.72489705" y3="-2.29913649" z3="7.73805622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.12241676" y3="-0.66922067" z3="5.93809363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.08766371" y3="-0.85375792" z3="6.28649446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.22266587" y3="0.43083028" z3="5.81207169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.27630422" y3="-1.34583621" z3="4.56559095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.29732881" y3="-1.15794116" z3="4.17726416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.19982554" y3="-2.4374741" z3="4.71846113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.24713296" y3="-0.92249292" z3="3.51198189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.36850663" y3="-1.55133847" z3="2.6067396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.77039451" y3="-1.13359401" z3="3.89723821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.323248" y3="0.54766671" z3="3.09443493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.13578552" y3="1.19201451" z3="3.97131024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.35467636" y3="0.77635194" z3="2.76346972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.66114158" y3="0.90995188" z3="1.98417272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.47504602" y3="0.31019241" z3="1.07387249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.58893761" y3="1.97678581" z3="1.70528625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.70246471" y3="0.71518097" z3="2.30019924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.61042535" y3="-2.81169265" z3="7.87814428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.07581647" y3="-1.15332704" z3="6.99220026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.14618443" y3="-0.9904393" z3="6.83141521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.8068455" y3="-2.82060241" z3="8.43359343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.78349814" y3="-1.06921462" z3="10.74803375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.79550929" y3="-1.68957389" z3="11.66300254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.45962053" y3="-0.2115327" z3="10.91662196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.19134968" y3="-1.67547516" z3="9.92337991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.62777259" y3="-0.61259429" z3="10.3954163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.2516996" y3="-1.49489327" z3="10.19992476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.10045439" y3="-0.0950459" z3="11.24816671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.67365771" y3="0.28935985" z3="9.16746283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.01680789" y3="-0.10852727" z3="8.37665749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.27934973" y3="1.29620246" z3="9.42862846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.08828848" y3="0.48838238" z3="8.6243913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-3.07982928" y3="0.36989349" z3="9.34041164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.1192834" y3="1.16355477" z3="7.72956866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7091,-2.5599,11.23;-2.8145,-2.5121,11.8788;-4.6013,-2.5268,11.8829;-3.6989,-1.659,10.5908;-3.6918,-3.8303,10.3804;-4.6512,-3.93,9.8386;-3.5939,-4.7266,11.0243;-2.5659,-3.8467,9.3527;-2.5318,-4.8292,8.8353;-1.581,-3.7128,9.8367;-1.7249,-2.2991,7.7381;-1.1224,-.6692,5.9381;-.0877,-.8538,6.2865;-1.2227,.4308,5.8121;-1.2763,-1.3458,4.5656;-2.2973,-1.1579,4.1773;-1.1998,-2.4375,4.7185;-.2471,-.9225,3.512;-.3685,-1.5513,2.6067;.7704,-1.1336,3.8972;-.3232,.5477,3.0944;-.1358,1.192,3.9713;-1.3547,.7764,2.7635;.6611,.91,1.9842;.475,.3102,1.0739;.5889,1.9768,1.7053;1.7025,.7152,2.3002;-.6104,-2.8117,7.8781;-2.0758,-1.1533,6.9922;-3.1462,-.9904,6.8314;-2.8068,-2.8206,8.4336;.7835,-1.0692,10.748;.7955,-1.6896,11.663;1.4596,-.2115,10.9166;1.1913,-1.6755,9.9234;-.6278,-.6126,10.3954;-1.2517,-1.4949,10.1999;-1.1005,-.095,11.2482;-.6737,.2894,9.1675;-.0168,-.1085,8.3767;-.2793,1.2962,9.4286;-2.0883,.4884,8.6244;-3.0798,.3699,9.3404;-2.1193,1.1636,7.7296;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603728369230</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">0.001992743916 0.000464704105 0.033772156042 0.008709260187</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.007460255 -0.000713908 0.000097703 0.000136017 0.000219243 0.000436039 0.000628805 0.000811613 0.001410784 0.001613643 0.002024028 0.002782700 0.002868785 0.003294528 0.003531804 0.004501233 0.005132111 0.006584136 0.006706481 0.007783599 0.009203747 0.010300359 0.011814764 0.015736171 0.018099218 0.021730053 0.023640106 0.026425896 0.028279209 0.028991711 0.030296319 0.033200120 0.035751182 0.037540890 0.038741359 0.040749393 0.043914323 0.045215354 0.049152426 0.050150843 0.050892334 0.051864391 0.054336522 0.055089707 0.058712773 0.061631448 0.064119168 0.065993178 0.066137853 0.071031732 0.076126772 0.077032740 0.077490940 0.078652132 0.080825725 0.084477988 0.086736722 0.094585075 0.100518400 0.101836780 0.112725374 0.112796090 0.114717679 0.116878012 0.118372521 0.126106017 0.129766964 0.134594673 0.139022634 0.146014331 0.146297325 0.151410339 0.153556650 0.161779672 0.173924804 0.182889538 0.185599747 0.191279779 0.199137033 0.203500711 0.206737939 0.211460283 0.227252342 0.246422514 0.253607022 0.289665885 0.312212820 0.347758525 0.355135941 0.409551000 0.424340223 0.491657036 0.534921832 0.538240810 0.585875571 0.607014256 0.624454582 0.660755499 0.728878457 0.745952682 0.757040706 0.767835311 0.773517644 0.786700011 0.787553686 0.789971123 0.790921111 0.796366765 0.801054824 0.812960422 0.814930895 0.829244694 0.838526276 0.839620405 0.848525387 0.866249837 0.888864774 0.892271282 0.902047414 0.906091826 0.919736049 0.921645279 0.922666943 0.970802859 1.455576922 1.552961947</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.71627864" y3="-2.56271515" z3="11.22407722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.82483592" y3="-2.50952878" z3="11.87561297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.61057787" y3="-2.53442438" z3="11.87344091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.7086642" y3="-1.66223086" z3="10.58420666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.68856735" y3="-3.83270136" z3="10.37577886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.64474662" y3="-3.93796507" z3="9.83062268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.58787098" y3="-4.72794038" z3="11.02040796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.55910913" y3="-3.84216694" z3="9.35268312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.51745909" y3="-4.82327549" z3="8.83470549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.57746521" y3="-3.70317989" z3="9.84086612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.72093561" y3="-2.29245359" z3="7.73930855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.12145718" y3="-0.66081516" z3="5.9406343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.08560328" y3="-0.83636129" z3="6.29075963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.22913735" y3="0.43771625" z3="5.80822364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.26965874" y3="-1.34705529" z3="4.572189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.29167258" y3="-1.16851628" z3="4.1819306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.18572835" y3="-2.4371993" z3="4.73204033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.24259201" y3="-0.92332342" z3="3.51671766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.3593265" y3="-1.55836153" z3="2.61514421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.77609618" y3="-1.12550943" z3="3.90383168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.32817106" y3="0.5438904" z3="3.09047728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.14534132" y3="1.19461923" z3="3.96369851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.36098376" y3="0.76385308" z3="2.75770615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.65432451" y3="0.90619168" z3="1.97854929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.47248453" y3="0.29999136" z3="1.07158807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.57528939" y3="1.97097417" z3="1.69353938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.6968023" y3="0.71999031" z3="2.29612763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.60588699" y3="-2.80475299" z3="7.87716978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.07298412" y3="-1.14471057" z3="6.99672462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.14355413" y3="-0.98252315" z3="6.83674301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.80201119" y3="-2.81638138" z3="8.43364373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.77852497" y3="-1.08585705" z3="10.74160823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.78643825" y3="-1.70058955" z3="11.66130736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.47760575" y3="-0.23800186" z3="10.89576575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.16441911" y3="-1.70924731" z3="9.91299992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.63005695" y3="-0.60752073" z3="10.40265549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.27160197" y3="-1.48149289" z3="10.21503153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.08831691" y3="-0.08117003" z3="11.25995157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.67192326" y3="0.29367683" z3="9.17327812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.01323611" y3="-0.10468229" z3="8.38375289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.27751243" y3="1.30043517" z3="9.43517372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.08525234" y3="0.49372829" z3="8.62685849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-3.07824892" y3="0.37591058" z3="9.34130198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.11357873" y3="1.17106334" z3="7.73353877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7163,-2.5627,11.2241;-2.8248,-2.5095,11.8756;-4.6106,-2.5344,11.8734;-3.7087,-1.6622,10.5842;-3.6886,-3.8327,10.3758;-4.6447,-3.938,9.8306;-3.5879,-4.7279,11.0204;-2.5591,-3.8422,9.3527;-2.5175,-4.8233,8.8347;-1.5775,-3.7032,9.8409;-1.7209,-2.2925,7.7393;-1.1215,-.6608,5.9406;-.0856,-.8364,6.2908;-1.2291,.4377,5.8082;-1.2697,-1.3471,4.5722;-2.2917,-1.1685,4.1819;-1.1857,-2.4372,4.732;-.2426,-.9233,3.5167;-.3593,-1.5584,2.6151;.7761,-1.1255,3.9038;-.3282,.5439,3.0905;-.1453,1.1946,3.9637;-1.361,.7639,2.7577;.6543,.9062,1.9785;.4725,.3,1.0716;.5753,1.971,1.6935;1.6968,.72,2.2961;-.6059,-2.8048,7.8772;-2.073,-1.1447,6.9967;-3.1436,-.9825,6.8367;-2.802,-2.8164,8.4336;.7785,-1.0859,10.7416;.7864,-1.7006,11.6613;1.4776,-.238,10.8958;1.1644,-1.7092,9.913;-.6301,-.6075,10.4027;-1.2716,-1.4815,10.215;-1.0883,-.0812,11.26;-.6719,.2937,9.1733;-.0132,-.1047,8.3838;-.2775,1.3004,9.4352;-2.0853,.4937,8.6269;-3.0782,.3759,9.3413;-2.1136,1.1711,7.7335;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603731634643</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">0.002126013239 0.000422133510 0.027046519278 0.008715491859</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.007460317 -0.000433159 0.000124965 0.000140656 0.000257224 0.000438256 0.000628508 0.000811539 0.001417543 0.001613888 0.002025829 0.002793999 0.002903440 0.003405482 0.003597512 0.004507272 0.005134631 0.006591316 0.006776760 0.007796218 0.009209976 0.010303724 0.011814787 0.015736138 0.018098770 0.021730280 0.023642447 0.026442373 0.028313977 0.028998251 0.030298220 0.033200603 0.035751361 0.037614741 0.038744942 0.040749396 0.043921812 0.045215297 0.049155151 0.050161703 0.050891727 0.051863334 0.054336158 0.055088009 0.058712614 0.061633765 0.064120637 0.065992018 0.066162943 0.071031684 0.076140020 0.077035140 0.077596372 0.078653541 0.080824570 0.084505325 0.086736790 0.094585075 0.100518697 0.101837300 0.112728661 0.112805385 0.114727936 0.116964727 0.118372911 0.126107222 0.129767430 0.134594675 0.139022529 0.146025612 0.146295860 0.151452338 0.153565652 0.161781119 0.173927071 0.182892633 0.185601503 0.191445018 0.199136920 0.203734644 0.206762841 0.211558056 0.227365770 0.246424597 0.254293691 0.289663477 0.312227552 0.347782563 0.355445011 0.409552019 0.424339360 0.491660545 0.535196886 0.538319273 0.585875710 0.607015101 0.624460887 0.660755516 0.728878912 0.746094486 0.757040730 0.767835750 0.773518516 0.786714310 0.787561200 0.789973219 0.791071849 0.796367048 0.801061147 0.812968364 0.814935478 0.829244717 0.838803021 0.839626066 0.848525254 0.866254918 0.889420097 0.892271328 0.902056812 0.906091542 0.919736130 0.921647994 0.922680498 0.970806748 1.455576872 1.552965707</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.72246247" y3="-2.56625018" z3="11.22040949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.83363832" y3="-2.51005049" z3="11.8753817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.61948242" y3="-2.54336039" z3="11.8665893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.71621596" y3="-1.66464158" z3="10.58238024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.68578034" y3="-3.83442055" z3="10.36931564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.63978261" y3="-3.94336428" z3="9.82091675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.58269117" y3="-4.73048494" z3="11.0122345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.55313886" y3="-3.83567167" z3="9.34947249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.5053911" y3="-4.81474486" z3="8.82791572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.57355282" y3="-3.69415013" z3="9.84117467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.71908354" y3="-2.28171567" z3="7.73843002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.12366703" y3="-0.64739054" z3="5.94115912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.0861289" y3="-0.80931477" z3="6.29376314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.24259096" y3="0.44887411" z3="5.79957272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.26287225" y3="-1.34754954" z3="4.57861019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.28587437" y3="-1.18199363" z3="4.18474739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.16890688" y3="-2.43545427" z3="4.74892695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.23763126" y3="-0.92425255" z3="3.52127149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.34737851" y3="-1.56836247" z3="2.6250948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.78222397" y3="-1.11427483" z3="3.91195674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.33518407" y3="0.53854353" z3="3.08194073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.15855456" y3="1.19859772" z3="3.94958936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.36957925" y3="0.74693575" z3="2.74619499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.64527607" y3="0.89917114" z3="1.96771228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.46902381" y3="0.28356473" z3="1.06586538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.55787026" y3="1.96089062" z3="1.67334314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.68902956" y3="0.72408264" z3="2.28781873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.6038854" y3="-2.79487064" z3="7.87175338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.07239731" y3="-1.13158412" z3="6.99978705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.14326937" y3="-0.96884898" z3="6.84253535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.79835473" y3="-2.80725895" z3="8.43407544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.77259565" y3="-1.10087855" z3="10.74715966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.77712985" y3="-1.71908868" z3="11.66433284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.47008087" y3="-0.25781678" z3="10.90665443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.1583131" y3="-1.71855934" z3="9.91940705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.63096264" y3="-0.61157095" z3="10.40778094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.27884463" y3="-1.47910287" z3="10.21901798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.08395443" y3="-0.08268554" z3="11.26556873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.66564249" y3="0.29200839" z3="9.17988826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.00827209" y3="-0.11036857" z3="8.3912084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.26478755" y3="1.29614702" z3="9.44294543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.0774073" y3="0.50130005" z3="8.63198153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-3.07192335" y3="0.38702895" z3="9.3451916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.10061597" y3="1.18232396" z3="7.74129714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7225,-2.5663,11.2204;-2.8336,-2.5101,11.8754;-4.6195,-2.5434,11.8666;-3.7162,-1.6646,10.5824;-3.6858,-3.8344,10.3693;-4.6398,-3.9434,9.8209;-3.5827,-4.7305,11.0122;-2.5531,-3.8357,9.3495;-2.5054,-4.8147,8.8279;-1.5736,-3.6942,9.8412;-1.7191,-2.2817,7.7384;-1.1237,-.6474,5.9412;-.0861,-.8093,6.2938;-1.2426,.4489,5.7996;-1.2629,-1.3475,4.5786;-2.2859,-1.182,4.1847;-1.1689,-2.4355,4.7489;-.2376,-.9243,3.5213;-.3474,-1.5684,2.6251;.7822,-1.1143,3.912;-.3352,.5385,3.0819;-.1586,1.1986,3.9496;-1.3696,.7469,2.7462;.6453,.8992,1.9677;.469,.2836,1.0659;.5579,1.9609,1.6733;1.689,.7241,2.2878;-.6039,-2.7949,7.8718;-2.0724,-1.1316,6.9998;-3.1433,-.9688,6.8425;-2.7984,-2.8073,8.4341;.7726,-1.1009,10.7472;.7771,-1.7191,11.6643;1.4701,-.2578,10.9067;1.1583,-1.7186,9.9194;-.631,-.6116,10.4078;-1.2788,-1.4791,10.219;-1.084,-.0827,11.2656;-.6656,.292,9.1799;-.0083,-.1104,8.3912;-.2648,1.2961,9.4429;-2.0774,.5013,8.632;-3.0719,.387,9.3452;-2.1006,1.1823,7.7413;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603736555754</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">0.001630477579 0.000343807625 0.030377601545 0.008691935467</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.007460393 -0.000400628 0.000117219 0.000143822 0.000233570 0.000436563 0.000633998 0.000809706 0.001421905 0.001615203 0.002026837 0.002794357 0.002902960 0.003404582 0.003673049 0.004508927 0.005134548 0.006592536 0.006819962 0.007795073 0.009210397 0.010305252 0.011815485 0.015736284 0.018101716 0.021730404 0.023648153 0.026490619 0.028430280 0.029018757 0.030300160 0.033200944 0.035752241 0.037689137 0.038749133 0.040749402 0.043931415 0.045215543 0.049157038 0.050163226 0.050890670 0.051863099 0.054335704 0.055086155 0.058711607 0.061631706 0.064120529 0.065999791 0.066180814 0.071032082 0.076152531 0.077036376 0.077613696 0.078654513 0.080824356 0.084565743 0.086736752 0.094585186 0.100518649 0.101839719 0.112731819 0.112810011 0.114740032 0.117053457 0.118374664 0.126108807 0.129767508 0.134594918 0.139025189 0.146026462 0.146296204 0.151459186 0.153574361 0.161780645 0.173927691 0.182891493 0.185601346 0.191570943 0.199135457 0.203801812 0.206761549 0.211618198 0.227363365 0.246455787 0.254366698 0.289661978 0.312229547 0.347791864 0.355635464 0.409552053 0.424338948 0.491662939 0.535455604 0.538388188 0.585876038 0.607017711 0.624472221 0.660757248 0.728878947 0.746190558 0.757043142 0.767837245 0.773521521 0.786752883 0.787576761 0.789977925 0.791141157 0.796383365 0.801068258 0.812995120 0.814944408 0.829245757 0.839084871 0.839627943 0.848532286 0.866257739 0.889562912 0.892271447 0.902059843 0.906095614 0.919740845 0.921648623 0.922708156 0.970808723 1.455576947 1.552967926</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.72710935" y3="-2.57399162" z3="11.21839262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.84026526" y3="-2.51810873" z3="11.87606837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.62596739" y3="-2.55629629" z3="11.86219828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.72160103" y3="-1.66972099" z3="10.58413494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.68455727" y3="-3.83825417" z3="10.36160707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.63756072" y3="-3.94845129" z3="9.81171654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.57855509" y3="-4.7369383" z3="11.0005143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.55078206" y3="-3.83025708" z3="9.34303728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.4993009" y3="-4.80609235" z3="8.81582742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.57224124" y3="-3.68875218" z3="9.83697067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.72140999" y3="-2.2715676" z3="7.73461308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.12845273" y3="-0.6325494" z3="5.9413875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.0895231" y3="-0.77893717" z3="6.29712247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.25993726" y3="0.46072704" z3="5.78982563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.2567856" y3="-1.34732087" z3="4.58526328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.2799674" y3="-1.19496868" z3="4.18681342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.15315294" y3="-2.43240712" z3="4.76689807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.23230289" y3="-0.92556675" z3="3.5265847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.33500348" y3="-1.57845615" z3="2.63602136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.78793118" y3="-1.10435735" z3="3.92116038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.3398319" y3="0.53226447" z3="3.07380261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.16836659" y3="1.20137034" z3="3.93543642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.37530396" y3="0.73034129" z3="2.73562466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.6386564" y3="0.88958241" z3="1.95672904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.46665971" y3="0.26528799" z3="1.06017832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.54470062" y3="1.94802701" z3="1.65321076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.68324271" y3="0.72385379" z3="2.278495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.60726836" y3="-2.7887494" z3="7.85951273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.07435402" y3="-1.1171459" z3="7.00260753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.14539197" y3="-0.95143381" z3="6.84942228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.7984269" y3="-2.79693071" z3="8.43372705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.77121433" y3="-1.10755658" z3="10.7557994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.77089763" y3="-1.72178298" z3="11.67576428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.48118577" y3="-0.26907777" z3="10.90982276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.14961456" y3="-1.73602954" z3="9.92804917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.62980686" y3="-0.61232024" z3="10.4141114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.27790395" y3="-1.47754217" z3="10.22049287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.08512492" y3="-0.08645764" z3="11.27081252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.65994775" y3="0.29301715" z3="9.18770922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.00390555" y3="-0.11030622" z3="8.39884554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.25577094" y3="1.29460231" z3="9.45314326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.07046464" y3="0.50879647" z3="8.63937744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-3.0656497" y3="0.39604288" z3="9.35198777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.09047097" y3="1.1938012" z3="7.75155346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7271,-2.574,11.2184;-2.8403,-2.5181,11.8761;-4.626,-2.5563,11.8622;-3.7216,-1.6697,10.5841;-3.6846,-3.8383,10.3616;-4.6376,-3.9485,9.8117;-3.5786,-4.7369,11.0005;-2.5508,-3.8303,9.343;-2.4993,-4.8061,8.8158;-1.5722,-3.6888,9.837;-1.7214,-2.2716,7.7346;-1.1285,-.6325,5.9414;-.0895,-.7789,6.2971;-1.2599,.4607,5.7898;-1.2568,-1.3473,4.5853;-2.28,-1.195,4.1868;-1.1532,-2.4324,4.7669;-.2323,-.9256,3.5266;-.335,-1.5785,2.636;.7879,-1.1044,3.9212;-.3398,.5323,3.0738;-.1684,1.2014,3.9354;-1.3753,.7303,2.7356;.6387,.8896,1.9567;.4667,.2653,1.0602;.5447,1.948,1.6532;1.6832,.7239,2.2785;-.6073,-2.7887,7.8595;-2.0744,-1.1171,7.0026;-3.1454,-.9514,6.8494;-2.7984,-2.7969,8.4337;.7712,-1.1076,10.7558;.7709,-1.7218,11.6758;1.4812,-.2691,10.9098;1.1496,-1.736,9.928;-.6298,-.6123,10.4141;-1.2779,-1.4775,10.2205;-1.0851,-.0865,11.2708;-.6599,.293,9.1877;-.0039,-.1103,8.3988;-.2558,1.2946,9.4531;-2.0705,.5088,8.6394;-3.0656,.396,9.352;-2.0905,1.1938,7.7516;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603735675279</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">0.002130666782 0.000451229859 0.031144916024 0.008708460871</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.007461140 -0.000814150 0.000113236 0.000144790 0.000222969 0.000436182 0.000641737 0.000807659 0.001422279 0.001615066 0.002026581 0.002811033 0.002987746 0.003406879 0.003878119 0.004508856 0.005136139 0.006592586 0.006864258 0.007807978 0.009214382 0.010308450 0.011817543 0.015736256 0.018103906 0.021731280 0.023662476 0.026599748 0.028711243 0.029162773 0.030306946 0.033202265 0.035752943 0.037840326 0.038759036 0.040749558 0.043935769 0.045216037 0.049159565 0.050181666 0.050890786 0.051863120 0.054335458 0.055084485 0.058710729 0.061637435 0.064120701 0.065993290 0.066190700 0.071032369 0.076152941 0.077036626 0.077615099 0.078654374 0.080823293 0.084587201 0.086736768 0.094585202 0.100519285 0.101845106 0.112731130 0.112810669 0.114748182 0.117154327 0.118374941 0.126114020 0.129767669 0.134594725 0.139024434 0.146041482 0.146319208 0.151470556 0.153574352 0.161780456 0.173927549 0.182894917 0.185601742 0.191670518 0.199139279 0.203803301 0.206761479 0.211598603 0.227355157 0.246453096 0.254363197 0.289660995 0.312231781 0.347809048 0.355732312 0.409553103 0.424339724 0.491668129 0.535887845 0.538586807 0.585878124 0.607018881 0.624787139 0.660759587 0.728879509 0.746400159 0.757043082 0.767837264 0.773521789 0.786790151 0.787603289 0.789977190 0.791215575 0.796383706 0.801072115 0.813068455 0.814960228 0.829246659 0.839294726 0.839646283 0.848531891 0.866260803 0.889578292 0.892271703 0.902061867 0.906095986 0.919740636 0.921649464 0.922712771 0.970824098 1.455577090 1.552973574</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.72574913" y3="-2.58125112" z3="11.21577375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.83824389" y3="-2.52771213" z3="11.87237269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.62355801" y3="-2.5670896" z3="11.86055578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.72164734" y3="-1.67429945" z3="10.58526306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.68309914" y3="-3.84123573" z3="10.35346881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.63615005" y3="-3.94932336" z3="9.80362327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.57598519" y3="-4.74271261" z3="10.98813096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.55027327" y3="-3.8270482" z3="9.33437105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.49839268" y3="-4.79969438" z3="8.80178553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.5716836" y3="-3.68743489" z3="9.82859123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.72403515" y3="-2.26094238" z3="7.73174529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.13545948" y3="-0.61786209" z3="5.94116884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.09524322" y3="-0.74779225" z3="6.30000646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.28029745" y3="0.47212653" z3="5.77964386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.25152204" y3="-1.34726682" z3="4.59171207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.27458412" y3="-1.2086592" z3="4.18788521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.13796111" y3="-2.42934667" z3="4.78497022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.22681876" y3="-0.9268077" z3="3.53281017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.32171871" y3="-1.58823088" z3="2.64766334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.7935042" y3="-1.09445234" z3="3.93211952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.34383174" y3="0.52618545" z3="3.067041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.17792108" y3="1.20415215" z3="3.92288014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.38026807" y3="0.7141564" z3="2.72593483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.63354869" y3="0.88015457" z3="1.94791421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.46664774" y3="0.24674337" z3="1.05670546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.53286478" y3="1.93530021" z3="1.6349504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.67895148" y3="0.72418649" z3="2.27223071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.60928756" y3="-2.7783175" z3="7.8524854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.07862646" y3="-1.10396153" z3="7.00430932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.14985646" y3="-0.93680484" z3="6.85481699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.79954594" y3="-2.78893402" z3="8.43100183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.76918959" y3="-1.11627084" z3="10.76127334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.76800067" y3="-1.7357824" z3="11.67724448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.47183444" y3="-0.27964849" z3="10.92517873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.15221342" y3="-1.73369609" z3="9.93299907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.63041632" y3="-0.6129976" z3="10.42102679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.2929467" y3="-1.47349178" z3="10.23429589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.07651269" y3="-0.07507482" z3="11.28002021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.65451015" y3="0.28946592" z3="9.19222694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.00269472" y3="-0.12269918" z3="8.40379292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.24044704" y3="1.28862253" z3="9.45395572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.06451434" y3="0.51549357" z3="8.64599813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-3.05972058" y3="0.40519436" z3="9.3592124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.08159459" y3="1.20444665" z3="7.76121682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7257,-2.5813,11.2158;-2.8382,-2.5277,11.8724;-4.6236,-2.5671,11.8606;-3.7216,-1.6743,10.5853;-3.6831,-3.8412,10.3535;-4.6362,-3.9493,9.8036;-3.576,-4.7427,10.9881;-2.5503,-3.827,9.3344;-2.4984,-4.7997,8.8018;-1.5717,-3.6874,9.8286;-1.724,-2.2609,7.7317;-1.1355,-.6179,5.9412;-.0952,-.7478,6.3;-1.2803,.4721,5.7796;-1.2515,-1.3473,4.5917;-2.2746,-1.2087,4.1879;-1.138,-2.4293,4.785;-.2268,-.9268,3.5328;-.3217,-1.5882,2.6477;.7935,-1.0945,3.9321;-.3438,.5262,3.067;-.1779,1.2042,3.9229;-1.3803,.7142,2.7259;.6335,.8802,1.9479;.4666,.2467,1.0567;.5329,1.9353,1.635;1.679,.7242,2.2722;-.6093,-2.7783,7.8525;-2.0786,-1.104,7.0043;-3.1499,-.9368,6.8548;-2.7995,-2.7889,8.431;.7692,-1.1163,10.7613;.768,-1.7358,11.6772;1.4718,-.2796,10.9252;1.1522,-1.7337,9.933;-.6304,-.613,10.421;-1.2929,-1.4735,10.2343;-1.0765,-.0751,11.28;-.6545,.2895,9.1922;-.0027,-.1227,8.4038;-.2404,1.2886,9.454;-2.0645,.5155,8.646;-3.0597,.4052,9.3592;-2.0816,1.2044,7.7612;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603726967120</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">0.003847730406 0.000725940047 0.033538903020 0.008703457652</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.007471675 -0.001674770 0.000127729 0.000143791 0.000221618 0.000436053 0.000646812 0.000807897 0.001443256 0.001615191 0.002029540 0.002812329 0.003057617 0.003424772 0.004168919 0.004550904 0.005141479 0.006601358 0.006852544 0.007914454 0.009217896 0.010311067 0.011817543 0.015736630 0.018109732 0.021733698 0.023696536 0.026785137 0.028875212 0.030000037 0.030371363 0.033208793 0.035756219 0.038225634 0.038812643 0.040749849 0.043947887 0.045217152 0.049164145 0.050271205 0.050904484 0.051869603 0.054334966 0.055102849 0.058711922 0.061652419 0.064120755 0.065988465 0.066191647 0.071032542 0.076153684 0.077036317 0.077615356 0.078654009 0.080822839 0.084585916 0.086736767 0.094585356 0.100523149 0.101867738 0.112731335 0.112811171 0.114761723 0.117297015 0.118376773 0.126118550 0.129769480 0.134594891 0.139024179 0.146049344 0.146432062 0.151469103 0.153573800 0.161780607 0.173928029 0.182892755 0.185601618 0.191833921 0.199139030 0.203808110 0.206779191 0.211587004 0.227378225 0.246455241 0.254379902 0.289662792 0.312233437 0.347823478 0.355876986 0.409554504 0.424339925 0.491667842 0.536671154 0.539363907 0.585880484 0.607020601 0.625896497 0.660794176 0.728879359 0.746837670 0.757045942 0.767841207 0.773524931 0.786886581 0.787680518 0.789976204 0.791322289 0.796400993 0.801073438 0.813414143 0.814964071 0.829250778 0.839551707 0.839790011 0.848536523 0.866261108 0.889606632 0.892276824 0.902063995 0.906096038 0.919741075 0.921652127 0.922723940 0.970826008 1.455577231 1.552977312</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.72360505" y3="-2.58552007" z3="11.21432375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.83584053" y3="-2.53456028" z3="11.87126618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.62149874" y3="-2.57379464" z3="11.85936839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.71973559" y3="-1.67626907" z3="10.58718536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.68127495" y3="-3.84223944" z3="10.34667769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.63511102" y3="-3.94863144" z3="9.79739638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.57277369" y3="-4.74637869" z3="10.9773703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.54971497" y3="-3.82283261" z3="9.32624123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.49808569" y3="-4.7928356" z3="8.78854846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.57036845" y3="-3.68540372" z3="9.81976204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.72762552" y3="-2.24982376" z3="7.72854792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.14336449" y3="-0.6023856" z3="5.94082192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.10191874" y3="-0.71425335" z3="6.30300821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.30268026" y3="0.48380329" z3="5.76840716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.24651768" y3="-1.34721405" z3="4.59863844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.26931041" y3="-1.22310499" z3="4.18929828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.12255724" y3="-2.42595986" z3="4.80391906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.22166558" y3="-0.92777586" z3="3.53950166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.30841262" y3="-1.5977573" z3="2.65992699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.79864863" y3="-1.08389008" z3="3.94361048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.34848106" y3="0.52019063" z3="3.0605915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.18897936" y3="1.20700145" z3="3.91066507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.38567956" y3="0.69766293" z3="2.71595867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.62840272" y3="0.87120063" z3="1.94007839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.46736164" y3="0.22893591" z3="1.05412581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.5210563" y3="1.92289658" z3="1.61780932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.67430952" y3="0.72515582" z3="2.26747256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.61255491" y3="-2.76772578" z3="7.84401703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.08327983" y3="-1.08961557" z3="7.00656479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.15484611" y3="-0.9216401" z3="6.86039008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.80105637" y3="-2.78024203" z3="8.4285151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.76579157" y3="-1.11899161" z3="10.77334329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.75756924" y3="-1.73927258" z3="11.68934856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.47986293" y3="-0.28491659" z3="10.93529659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.14606085" y3="-1.74531556" z3="9.94417137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.63046016" y3="-0.61675696" z3="10.42519618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.27728911" y3="-1.47879356" z3="10.22862107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.08847913" y3="-0.09040261" z3="11.27760607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.64974913" y3="0.28616141" z3="9.19703457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.00073138" y3="-0.13064892" z3="8.40909787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.22955093" y3="1.2822952" z3="9.45840649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.05852205" y3="0.52060557" z3="8.65069161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-3.05447844" y3="0.41371087" z3="9.36394539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.07122644" y3="1.21471932" z3="7.76960558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7236,-2.5855,11.2143;-2.8358,-2.5346,11.8713;-4.6215,-2.5738,11.8594;-3.7197,-1.6763,10.5872;-3.6813,-3.8422,10.3467;-4.6351,-3.9486,9.7974;-3.5728,-4.7464,10.9774;-2.5497,-3.8228,9.3262;-2.4981,-4.7928,8.7885;-1.5704,-3.6854,9.8198;-1.7276,-2.2498,7.7285;-1.1434,-.6024,5.9408;-.1019,-.7143,6.303;-1.3027,.4838,5.7684;-1.2465,-1.3472,4.5986;-2.2693,-1.2231,4.1893;-1.1226,-2.426,4.8039;-.2217,-.9278,3.5395;-.3084,-1.5978,2.6599;.7986,-1.0839,3.9436;-.3485,.5202,3.0606;-.189,1.207,3.9107;-1.3857,.6977,2.716;.6284,.8712,1.9401;.4674,.2289,1.0541;.5211,1.9229,1.6178;1.6743,.7252,2.2675;-.6126,-2.7677,7.844;-2.0833,-1.0896,7.0066;-3.1548,-.9216,6.8604;-2.8011,-2.7802,8.4285;.7658,-1.119,10.7733;.7576,-1.7393,11.6893;1.4799,-.2849,10.9353;1.1461,-1.7453,9.9442;-.6305,-.6168,10.4252;-1.2773,-1.4788,10.2286;-1.0885,-.0904,11.2776;-.6497,.2862,9.197;-.0007,-.1306,8.4091;-.2296,1.2823,9.4584;-2.0585,.5206,8.6507;-3.0545,.4137,9.3639;-2.0712,1.2147,7.7696;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603725821038</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">0.005436257563 0.000862249722 0.032892483030 0.008705162033</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.007517719 -0.001832180 0.000125336 0.000143843 0.000222845 0.000437261 0.000645837 0.000807091 0.001443467 0.001615265 0.002029867 0.002813012 0.003054449 0.003422551 0.004164532 0.004567769 0.005140528 0.006611287 0.006909848 0.007978679 0.009220823 0.010315093 0.011820241 0.015736474 0.018108037 0.021734345 0.023720149 0.026898569 0.028901983 0.030268139 0.031514347 0.033229212 0.035761083 0.038620090 0.039370446 0.040751011 0.043964068 0.045217707 0.049169172 0.050445347 0.050969150 0.051888518 0.054335155 0.055120711 0.058711856 0.061667602 0.064121080 0.065988537 0.066194644 0.071031992 0.076153788 0.077036267 0.077619957 0.078653518 0.080822940 0.084594861 0.086737151 0.094585844 0.100529445 0.101914530 0.112732722 0.112812082 0.114784264 0.117472479 0.118377280 0.126124842 0.129769162 0.134595003 0.139024746 0.146058208 0.146623438 0.151473545 0.153589419 0.161780701 0.173927956 0.182895108 0.185601188 0.191913710 0.199144348 0.203914819 0.206783677 0.211653814 0.227355741 0.246470678 0.254477953 0.289663245 0.312233572 0.347837936 0.355971020 0.409557212 0.424342330 0.491671801 0.537116192 0.541325978 0.585887793 0.607022634 0.628487262 0.660818980 0.728882336 0.747345477 0.757045742 0.767841115 0.773524677 0.786965082 0.787796795 0.789993670 0.791383432 0.796400673 0.801086720 0.814027848 0.815115174 0.829251607 0.839596628 0.840231551 0.848536107 0.866262877 0.889843628 0.892289967 0.902075112 0.906099245 0.919744387 0.921654633 0.922752219 0.970826753 1.455578797 1.552980733</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.72108471" y3="-2.59028918" z3="11.21369135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.83258683" y3="-2.54184372" z3="11.86977837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.61836871" y3="-2.5810458" z3="11.85960501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.71788373" y3="-1.67841808" z3="10.59046513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.6796161" y3="-3.84347016" z3="10.34069722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.634617" y3="-3.94808403" z3="9.79313489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.56919616" y3="-4.75012575" z3="10.96745562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.55043037" y3="-3.81918674" z3="9.31761049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.50030083" y3="-4.78660485" z3="8.77515308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.56977521" y3="-3.68474846" z3="9.80944564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.73274593" y3="-2.24222064" z3="7.7211152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.15209326" y3="-0.58878617" z3="5.93832074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.10979106" y3="-0.68136087" z3="6.30397326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.32696991" y3="0.49309583" z3="5.75566159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.24011913" y3="-1.34828217" z3="4.60342574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.26236977" y3="-1.23972138" z3="4.1884861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.1048551" y3="-2.42311941" z3="4.82123264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.21500832" y3="-0.92884282" z3="3.54485244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.29257662" y3="-1.60689632" z3="2.67069702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.805034" y3="-1.07273198" z3="3.95408234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.35250529" y3="0.51385182" z3="3.05360303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.20044079" y3="1.20886857" z3="3.89829271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.39033493" y3="0.68011823" z3="2.70533698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.62407239" y3="0.86309305" z3="1.93232535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.46934921" y3="0.21274342" z3="1.05129954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.51006941" y3="1.91131224" z3="1.60151656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.67021709" y3="0.72688394" z3="2.26286683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.61871934" y3="-2.76422442" z3="7.82815227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.0889368" y3="-1.07993022" z3="7.00467546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.16066371" y3="-0.90597233" z3="6.86618122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.80402503" y3="-2.77194783" z3="8.42632884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.7664471" y3="-1.12806711" z3="10.78028794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.75382968" y3="-1.74279022" z3="11.6998626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.46922143" y3="-0.29130667" z3="10.94608486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.15728935" y3="-1.74981803" z3="9.95831348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.62886512" y3="-0.62413893" z3="10.42686769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.29080565" y3="-1.48336272" z3="10.2291836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.083207" y3="-0.09006803" z3="11.28346836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.64412621" y3="0.28390355" z3="9.20274518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.00006874" y3="-0.13314861" z3="8.41154987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.21750693" y3="1.27609895" z3="9.46830884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.05232564" y3="0.53061349" z3="8.66133138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-3.0477417" y3="0.42456498" z3="9.37421279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.06336729" y3="1.22479288" z3="7.78069359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7211,-2.5903,11.2137;-2.8326,-2.5418,11.8698;-4.6184,-2.581,11.8596;-3.7179,-1.6784,10.5905;-3.6796,-3.8435,10.3407;-4.6346,-3.9481,9.7931;-3.5692,-4.7501,10.9675;-2.5504,-3.8192,9.3176;-2.5003,-4.7866,8.7752;-1.5698,-3.6847,9.8094;-1.7327,-2.2422,7.7211;-1.1521,-.5888,5.9383;-.1098,-.6814,6.304;-1.327,.4931,5.7557;-1.2401,-1.3483,4.6034;-2.2624,-1.2397,4.1885;-1.1049,-2.4231,4.8212;-.215,-.9288,3.5449;-.2926,-1.6069,2.6707;.805,-1.0727,3.9541;-.3525,.5139,3.0536;-.2004,1.2089,3.8983;-1.3903,.6801,2.7053;.6241,.8631,1.9323;.4693,.2127,1.0513;.5101,1.9113,1.6015;1.6702,.7269,2.2629;-.6187,-2.7642,7.8282;-2.0889,-1.0799,7.0047;-3.1607,-.906,6.8662;-2.804,-2.7719,8.4263;.7664,-1.1281,10.7803;.7538,-1.7428,11.6999;1.4692,-.2913,10.9461;1.1573,-1.7498,9.9583;-.6289,-.6241,10.4269;-1.2908,-1.4834,10.2292;-1.0832,-.0901,11.2835;-.6441,.2839,9.2027;.0001,-.1331,8.4115;-.2175,1.2761,9.4683;-2.0523,.5306,8.6613;-3.0477,.4246,9.3742;-2.0634,1.2248,7.7807;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603741855922</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">0.004492737176 0.000732011648 0.033370368504 0.008704593408</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.007619364 -0.001308727 0.000127403 0.000143751 0.000227479 0.000437497 0.000645859 0.000806419 0.001444034 0.001615442 0.002029941 0.002813326 0.003053815 0.003421753 0.004216244 0.004567554 0.005141297 0.006614629 0.006965868 0.007973766 0.009220211 0.010315582 0.011820445 0.015736370 0.018115622 0.021734176 0.023724715 0.026932547 0.028905288 0.030272636 0.032340185 0.033272327 0.035765013 0.038673456 0.040483561 0.040766750 0.043981269 0.045218038 0.049175558 0.050553643 0.051032534 0.051901454 0.054335448 0.055127556 0.058712305 0.061670985 0.064122889 0.065980866 0.066227391 0.071032224 0.076152520 0.077035433 0.077628724 0.078653228 0.080823801 0.084619460 0.086737130 0.094586026 0.100534553 0.101978652 0.112733146 0.112815680 0.114808049 0.117659655 0.118382177 0.126123720 0.129769225 0.134594830 0.139024602 0.146057529 0.146678883 0.151504262 0.153602501 0.161780596 0.173927975 0.182893374 0.185601573 0.191917041 0.199144313 0.203988094 0.206802447 0.211636764 0.227382977 0.246462968 0.254501489 0.289663238 0.312234750 0.347837963 0.356129416 0.409556996 0.424343172 0.491670856 0.537265633 0.543208221 0.585891199 0.607023203 0.630852629 0.660901305 0.728882084 0.747586085 0.757047042 0.767846842 0.773529018 0.787013956 0.787910623 0.789994053 0.791384033 0.796401788 0.801087511 0.814702108 0.815548756 0.829256789 0.839599998 0.840704635 0.848543092 0.866270310 0.890034548 0.892293226 0.902074988 0.906098624 0.919743882 0.921657696 0.922840742 0.970877105 1.455583206 1.552983730</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.71769743" y3="-2.59400322" z3="11.21365839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.82710221" y3="-2.54897003" z3="11.86680919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.61257158" y3="-2.58841144" z3="11.86287806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.71685515" y3="-1.67883943" z3="10.59490309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.67930098" y3="-3.84297609" z3="10.33479169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.63575496" y3="-3.94466514" z3="9.78941367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.56777496" y3="-4.75241579" z3="10.95723611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.55280381" y3="-3.81534801" z3="9.30890331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.50516691" y3="-4.78012716" z3="8.76177111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.57075881" y3="-3.68398295" z3="9.79889949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.73814555" y3="-2.23268325" z3="7.71721548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.1606004" y3="-0.57424586" z3="5.93767649">
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                        </atom>
                        <atom elementType="H" id="a13" x3="-0.11759438" y3="-0.6479905" z3="6.30549706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.35003935" y3="0.50269251" z3="5.74280939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.2339254" y3="-1.34964125" z3="4.6107576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.25525441" y3="-1.25759861" z3="4.18939746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.08646494" y3="-2.420343" z3="4.84066997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.20831954" y3="-0.92962767" z3="3.55249719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.27576249" y3="-1.61627775" z3="2.68405338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.81150664" y3="-1.06014334" z3="3.96698235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.35736277" y3="0.50744403" z3="3.04761477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.21420799" y3="1.21152352" z3="3.8865553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.3956247" y3="0.66120426" z3="2.69453482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.61948019" y3="0.85583969" z3="1.92620558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.47338764" y3="0.1964092" z3="1.05018861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.49668856" y3="1.90033058" z3="1.58598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.66614488" y3="0.73225629" z3="2.26105446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.62470522" y3="-2.75716268" z3="7.81635798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.09403914" y3="-1.06366543" z3="7.00889302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.16566936" y3="-0.89015431" z3="6.87205688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.8073209" y3="-2.76386837" z3="8.42252906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.7640129" y3="-1.12987224" z3="10.78955245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.75164317" y3="-1.75372573" z3="11.70232319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.47354821" y3="-0.29581096" z3="10.9630807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.15343894" y3="-1.75028828" z3="9.961354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.63087002" y3="-0.62623095" z3="10.43265738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.27961254" y3="-1.48764123" z3="10.23143331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.09307392" y3="-0.09814269" z3="11.28425125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.63976046" y3="0.2787105" z3="9.2060328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.00421831" y3="-0.1451105" z3="8.41716486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.20683952" y3="1.26915374" z3="9.46919225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.04634576" y3="0.53062759" z3="8.66191367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-3.04261885" y3="0.42918166" z3="9.37652308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.05248679" y3="1.23397757" z3="7.78810292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7177,-2.594,11.2137;-2.8271,-2.549,11.8668;-4.6126,-2.5884,11.8629;-3.7169,-1.6788,10.5949;-3.6793,-3.843,10.3348;-4.6358,-3.9447,9.7894;-3.5678,-4.7524,10.9572;-2.5528,-3.8153,9.3089;-2.5052,-4.7801,8.7618;-1.5708,-3.684,9.7989;-1.7381,-2.2327,7.7172;-1.1606,-.5742,5.9377;-.1176,-.648,6.3055;-1.35,.5027,5.7428;-1.2339,-1.3496,4.6108;-2.2553,-1.2576,4.1894;-1.0865,-2.4203,4.8407;-.2083,-.9296,3.5525;-.2758,-1.6163,2.6841;.8115,-1.0601,3.967;-.3574,.5074,3.0476;-.2142,1.2115,3.8866;-1.3956,.6612,2.6945;.6195,.8558,1.9262;.4734,.1964,1.0502;.4967,1.9003,1.586;1.6661,.7323,2.2611;-.6247,-2.7572,7.8164;-2.094,-1.0637,7.0089;-3.1657,-.8902,6.8721;-2.8073,-2.7639,8.4225;.764,-1.1299,10.7896;.7516,-1.7537,11.7023;1.4735,-.2958,10.9631;1.1534,-1.7503,9.9614;-.6309,-.6262,10.4327;-1.2796,-1.4876,10.2314;-1.0931,-.0981,11.2843;-.6398,.2787,9.206;.0042,-.1451,8.4172;-.2068,1.2692,9.4692;-2.0463,.5306,8.6619;-3.0426,.4292,9.3765;-2.0525,1.234,7.7881;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603759379319</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">0.002884471740 0.000538620639 0.036112673297 0.008702531306</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.007698386 -0.000656828 0.000128442 0.000145004 0.000227651 0.000437730 0.000645334 0.000806329 0.001444337 0.001616568 0.002031827 0.002813886 0.003053783 0.003421447 0.004282301 0.004580161 0.005144982 0.006614236 0.006973974 0.007996139 0.009220380 0.010315562 0.011821314 0.015739088 0.018127750 0.021734449 0.023725044 0.026930770 0.028905099 0.030272410 0.032621686 0.033332868 0.035767680 0.038685474 0.040742731 0.041295954 0.043987108 0.045218104 0.049182787 0.050594560 0.051061792 0.051900143 0.054335328 0.055125676 0.058712821 0.061676635 0.064127299 0.065987240 0.066268415 0.071034049 0.076151714 0.077034555 0.077639365 0.078652288 0.080825254 0.084622587 0.086739758 0.094586105 0.100537018 0.102029675 0.112735970 0.112837500 0.114820179 0.117778280 0.118382045 0.126123821 0.129770743 0.134596400 0.139027020 0.146058328 0.146677550 0.151515751 0.153626956 0.161781039 0.173928034 0.182887699 0.185600982 0.191926792 0.199142793 0.204018463 0.206800773 0.211673490 0.227387928 0.246488381 0.254506940 0.289664958 0.312237977 0.347842357 0.356231643 0.409559020 0.424345706 0.491680083 0.537284046 0.544223331 0.585894131 0.607025218 0.632017456 0.660920200 0.728881831 0.747648285 0.757048682 0.767846772 0.773528529 0.787022956 0.787952947 0.790021390 0.791385714 0.796420891 0.801118717 0.814749993 0.816433679 0.829262012 0.839600471 0.841044012 0.848542778 0.866271418 0.890124173 0.892327555 0.902076150 0.906104402 0.919750384 0.921660751 0.922993672 0.970929078 1.455634037 1.552997493</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.71515739" y3="-2.59680272" z3="11.21369019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.82365523" y3="-2.55458652" z3="11.86620263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.6093006" y3="-2.59302006" z3="11.86392639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.71461465" y3="-1.67946853" z3="10.59871302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.67873635" y3="-3.84221491" z3="10.32942227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.63629251" y3="-3.94112183" z3="9.78525785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.56660829" y3="-4.75419938" z3="10.94793897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.55423886" y3="-3.81092708" z3="9.30132095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.50840129" y3="-4.77363447" z3="8.75015325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.57094578" y3="-3.68256039" z3="9.78966497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.74225177" y3="-2.22439381" z3="7.71173726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.16895847" y3="-0.56090336" z3="5.93518575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.1249469" y3="-0.61187783" z3="6.30629153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.37646504" y3="0.51077232" z3="5.72907506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.22559394" y3="-1.35190071" z3="4.6169167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.24624872" y3="-1.27781602" z3="4.19058434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.06495822" y3="-2.4177089" z3="4.86046198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.20072274" y3="-0.93030306" z3="3.55908114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.25752704" y3="-1.62507392" z3="2.6965381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.81869513" y3="-1.04640933" z3="3.97871771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.36292061" y3="0.50069111" z3="3.0417564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.22968326" y3="1.21291952" z3="3.87525875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.40154775" y3="0.64092133" z3="2.68427691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.61409567" y3="0.84946434" z3="1.92072212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.47623327" y3="0.18277093" z3="1.04929996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.48377344" y3="1.89006349" z3="1.57273002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.66037036" y3="0.73692142" z3="2.25933888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.62924167" y3="-2.75116987" z3="7.80624339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.09882458" y3="-1.05519775" z3="7.00659071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.17087304" y3="-0.87597193" z3="6.87764203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.81021333" y3="-2.75557613" z3="8.42042287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.7641603" y3="-1.13881126" z3="10.79479773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.74432834" y3="-1.75908783" z3="11.71082448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.46755303" y3="-0.3026662" z3="10.96901849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.16132464" y3="-1.75795372" z3="9.97230199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.62833436" y3="-0.63488738" z3="10.4323079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.28403442" y3="-1.49428168" z3="10.22575081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.09176443" y3="-0.10630346" z3="11.28504253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.63444262" y3="0.27564393" z3="9.21041203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.00554829" y3="-0.14786385" z3="8.41905252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.19638827" y3="1.26241947" z3="9.47769171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.04044674" y3="0.53974427" z3="8.67037783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-3.03661829" y3="0.43947481" z3="9.38350776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.04348711" y3="1.24227428" z3="7.79612497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7152,-2.5968,11.2137;-2.8237,-2.5546,11.8662;-4.6093,-2.593,11.8639;-3.7146,-1.6795,10.5987;-3.6787,-3.8422,10.3294;-4.6363,-3.9411,9.7853;-3.5666,-4.7542,10.9479;-2.5542,-3.8109,9.3013;-2.5084,-4.7736,8.7502;-1.5709,-3.6826,9.7897;-1.7423,-2.2244,7.7117;-1.169,-.5609,5.9352;-.1249,-.6119,6.3063;-1.3765,.5108,5.7291;-1.2256,-1.3519,4.6169;-2.2462,-1.2778,4.1906;-1.065,-2.4177,4.8605;-.2007,-.9303,3.5591;-.2575,-1.6251,2.6965;.8187,-1.0464,3.9787;-.3629,.5007,3.0418;-.2297,1.2129,3.8753;-1.4015,.6409,2.6843;.6141,.8495,1.9207;.4762,.1828,1.0493;.4838,1.8901,1.5727;1.6604,.7369,2.2593;-.6292,-2.7512,7.8062;-2.0988,-1.0552,7.0066;-3.1709,-.876,6.8776;-2.8102,-2.7556,8.4204;.7642,-1.1388,10.7948;.7443,-1.7591,11.7108;1.4676,-.3027,10.969;1.1613,-1.758,9.9723;-.6283,-.6349,10.4323;-1.284,-1.4943,10.2258;-1.0918,-.1063,11.285;-.6344,.2756,9.2104;.0055,-.1479,8.4191;-.1964,1.2624,9.4777;-2.0404,.5397,8.6704;-3.0366,.4395,9.3835;-2.0435,1.2423,7.7961;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603774840598</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">0.001820039367 0.000368592957 0.024980393082 0.008698270298</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.007729928 -0.000363417 0.000128028 0.000146316 0.000240650 0.000439852 0.000650839 0.000820553 0.001446450 0.001617701 0.002053721 0.002821001 0.003054739 0.003420624 0.004326168 0.004617197 0.005150539 0.006617814 0.006975534 0.008027448 0.009221080 0.010315480 0.011826522 0.015746973 0.018126788 0.021735173 0.023724964 0.026932205 0.028905263 0.030272932 0.032686359 0.033360521 0.035767988 0.038690444 0.040748379 0.041627997 0.043988228 0.045218314 0.049187140 0.050606992 0.051064094 0.051901405 0.054334747 0.055127986 0.058713257 0.061682672 0.064131552 0.065976524 0.066302081 0.071038515 0.076152318 0.077034494 0.077650370 0.078651338 0.080825268 0.084622188 0.086741139 0.094586100 0.100538580 0.102056493 0.112740059 0.112860220 0.114824015 0.117827380 0.118383697 0.126125442 0.129770318 0.134598419 0.139026494 0.146070164 0.146683664 0.151530179 0.153628601 0.161783794 0.173927980 0.182900233 0.185603282 0.191949516 0.199165378 0.204017649 0.206807473 0.211652333 0.227404806 0.246479217 0.254502546 0.289671188 0.312244735 0.347844574 0.356313177 0.409558965 0.424346623 0.491679209 0.537286309 0.544588758 0.585894335 0.607037112 0.632365849 0.660960693 0.728890072 0.747654912 0.757048476 0.767853293 0.773535365 0.787030792 0.787969828 0.790019196 0.791386510 0.796420665 0.801124240 0.814820925 0.816851658 0.829268883 0.839600579 0.841181020 0.848552110 0.866289959 0.890142663 0.892327329 0.902095245 0.906104594 0.919755970 0.921660787 0.923115123 0.970997782 1.455702014 1.552997817</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.71413519" y3="-2.60074699" z3="11.21349208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.82101411" y3="-2.56066108" z3="11.86366393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.60666001" y3="-2.59946963" z3="11.86593071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.71536362" y3="-1.68131753" z3="10.60137823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.6796114" y3="-3.84311207" z3="10.32497335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.63846163" y3="-3.94027374" z3="9.78283356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.56568551" y3="-4.75738992" z3="10.93990496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.55737933" y3="-3.80774022" z3="9.29459261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.51353694" y3="-4.76741168" z3="8.73815713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.5730349" y3="-3.68273287" z3="9.78162427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.74831098" y3="-2.21653237" z3="7.70885328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.17482362" y3="-0.54958714" z3="5.93646516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.13276915" y3="-0.58689743" z3="6.31011847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.39139697" y3="0.51658682" z3="5.7206098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.2175313" y3="-1.35233436" z3="4.62540427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.23643575" y3="-1.2928111" z3="4.19396471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.04661681" y3="-2.41341184" z3="4.878941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.19233184" y3="-0.92956009" z3="3.56809167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.23645803" y3="-1.63426611" z3="2.71234837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.82662292" y3="-1.02900859" z3="3.99388195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.36984355" y3="0.49424174" z3="3.03453659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.25066673" y3="1.21754417" z3="3.8614937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.40844987" y3="0.61728989" z3="2.66916178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.60909802" y3="0.84386009" z3="1.91540715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.48745329" y3="0.16238162" z3="1.05123415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.46347085" y3="1.87885235" z3="1.55252288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.65605618" y3="0.75289079" z3="2.26313516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.63677062" y3="-2.74751706" z3="7.7945555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.10347837" y3="-1.04139517" z3="7.01092719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.17496645" y3="-0.86135971" z3="6.88315002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.8142083" y3="-2.74719206" z3="8.4197548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.7633224" y3="-1.14486164" z3="10.79803615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.74351122" y3="-1.77254695" z3="11.70817805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.47069259" y3="-0.31197187" z3="10.98081704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.15954014" y3="-1.76031526" z3="9.97053278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.62853961" y3="-0.63668696" z3="10.4350613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.28177966" y3="-1.495361" z3="10.22749354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.09273542" y3="-0.10858562" z3="11.28713836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.62958066" y3="0.2732441" z3="9.21246566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.00867786" y3="-0.15473402" z3="8.42131025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.185836" y3="1.25783359" z3="9.47914738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.03420729" y3="0.54294594" z3="8.67188867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-3.03064726" y3="0.44833192" z3="9.38720295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.03354036" y3="1.25117636" z3="7.80199228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7141,-2.6007,11.2135;-2.821,-2.5607,11.8637;-4.6067,-2.5995,11.8659;-3.7154,-1.6813,10.6014;-3.6796,-3.8431,10.325;-4.6385,-3.9403,9.7828;-3.5657,-4.7574,10.9399;-2.5574,-3.8077,9.2946;-2.5135,-4.7674,8.7382;-1.573,-3.6827,9.7816;-1.7483,-2.2165,7.7089;-1.1748,-.5496,5.9365;-.1328,-.5869,6.3101;-1.3914,.5166,5.7206;-1.2175,-1.3523,4.6254;-2.2364,-1.2928,4.194;-1.0466,-2.4134,4.8789;-.1923,-.9296,3.5681;-.2365,-1.6343,2.7123;.8266,-1.029,3.9939;-.3698,.4942,3.0345;-.2507,1.2175,3.8615;-1.4084,.6173,2.6692;.6091,.8439,1.9154;.4875,.1624,1.0512;.4635,1.8789,1.5525;1.6561,.7529,2.2631;-.6368,-2.7475,7.7946;-2.1035,-1.0414,7.0109;-3.175,-.8614,6.8832;-2.8142,-2.7472,8.4198;.7633,-1.1449,10.798;.7435,-1.7725,11.7082;1.4707,-.312,10.9808;1.1595,-1.7603,9.9705;-.6285,-.6367,10.4351;-1.2818,-1.4954,10.2275;-1.0927,-.1086,11.2871;-.6296,.2732,9.2125;.0087,-.1547,8.4213;-.1858,1.2578,9.4791;-2.0342,.5429,8.6719;-3.0306,.4483,9.3872;-2.0335,1.2512,7.802;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603781453161</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">0.001516333122 0.000425158589 0.046368385258 0.008705253007</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.007727004 -0.000995206 0.000141039 0.000167768 0.000289612 0.000522615 0.000666861 0.001146564 0.001446493 0.001642336 0.002188712 0.002977226 0.003081167 0.003449068 0.004330508 0.004662585 0.005220300 0.006626741 0.006975863 0.008053332 0.009222626 0.010315551 0.011831455 0.015766908 0.018126423 0.021735511 0.023725034 0.026936304 0.028907171 0.030275400 0.032705713 0.033372875 0.035768533 0.038694437 0.040749315 0.041747448 0.043988113 0.045218505 0.049195435 0.050606831 0.051062941 0.051905681 0.054334279 0.055128814 0.058713403 0.061682052 0.064131498 0.065971211 0.066308463 0.071061574 0.076152039 0.077034687 0.077658436 0.078651178 0.080825079 0.084621867 0.086742513 0.094586220 0.100538913 0.102064966 0.112739094 0.112873544 0.114825488 0.117843715 0.118382974 0.126124704 0.129770863 0.134602742 0.139037583 0.146088191 0.146694375 0.151532018 0.153627539 0.161788333 0.173927904 0.182926751 0.185604648 0.191956531 0.199306811 0.204037203 0.206862179 0.211634459 0.227413819 0.246489431 0.254498258 0.289820215 0.312336958 0.347939781 0.356368094 0.409560043 0.424349510 0.491677591 0.537343870 0.544720375 0.585936000 0.607044272 0.632392737 0.660973676 0.728926957 0.747655858 0.757073690 0.767918826 0.773544079 0.787031411 0.787969769 0.790080449 0.791390156 0.796482983 0.801120289 0.814859276 0.817047261 0.829272410 0.839600849 0.841207743 0.848555788 0.866288673 0.890142946 0.892328084 0.902164616 0.906133065 0.919754672 0.921660960 0.923157795 0.971045496 1.455732463 1.553003098</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">18</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.71311129" y3="-2.60295223" z3="11.21222765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.81942564" y3="-2.56433972" z3="11.86188116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.60517958" y3="-2.60410184" z3="11.86549141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.71516442" y3="-1.68164904" z3="10.60301479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.67884394" y3="-3.84265978" z3="10.31971601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.63821964" y3="-3.93854592" z3="9.77813679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.56423548" y3="-4.75863956" z3="10.9318454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.55754754" y3="-3.80408293" z3="9.28827321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.51465026" y3="-4.76196699" z3="8.72868044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.57253893" y3="-3.68102932" z3="9.77472866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.75115989" y3="-2.20842417" z3="7.70483931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.1854629" y3="-0.53449626" z3="5.93408684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.13958947" y3="-0.54052905" z3="6.31213827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.42854772" y3="0.52661784" z3="5.70255221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.20852024" y3="-1.35814993" z3="4.63291065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.22824336" y3="-1.32254097" z3="4.19545658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.01837207" y3="-2.414413" z3="4.90229474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.18605024" y3="-0.93145069" z3="3.57454837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.22427889" y3="-1.63919468" z3="2.72271985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.83239157" y3="-1.02149624" z3="4.00067785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.37106751" y3="0.48751983" z3="3.0353033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.25300966" y3="1.21258655" z3="3.85804885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.40950881" y3="0.60473466" z3="2.67318261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.60377738" y3="0.83773969" z3="1.91262782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.47482294" y3="0.1662101" z3="1.04766479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.46561865" y3="1.87160616" z3="1.55704867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.64791963" y3="0.73823678" z3="2.25162132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.63950494" y3="-2.73986811" z3="7.78543866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.10828769" y3="-1.03140092" z3="7.01155646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.18059864" y3="-0.84994439" z3="6.88955826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.81532231" y3="-2.74079507" z3="8.41733692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.76275757" y3="-1.15142075" z3="10.79947691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.73928257" y3="-1.78032872" z3="11.70910421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.46942892" y3="-0.31933106" z3="10.98412293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.16047198" y3="-1.76537914" z3="9.97218963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.62731444" y3="-0.64077688" z3="10.43557408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.28339011" y3="-1.49764743" z3="10.22634318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.09143514" y3="-0.11266734" z3="11.28755403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.62585756" y3="0.27057005" z3="9.21427499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.01062993" y3="-0.15911349" z3="8.42295068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.17811366" y3="1.25302994" z3="9.48170818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.03006053" y3="0.54724881" z3="8.67506687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-3.02611128" y3="0.45420721" z3="9.39080356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.02673914" y3="1.25841533" z3="7.80759574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7131,-2.603,11.2122;-2.8194,-2.5643,11.8619;-4.6052,-2.6041,11.8655;-3.7152,-1.6816,10.603;-3.6788,-3.8427,10.3197;-4.6382,-3.9385,9.7781;-3.5642,-4.7586,10.9318;-2.5575,-3.8041,9.2883;-2.5147,-4.762,8.7287;-1.5725,-3.681,9.7747;-1.7512,-2.2084,7.7048;-1.1855,-.5345,5.9341;-.1396,-.5405,6.3121;-1.4285,.5266,5.7026;-1.2085,-1.3581,4.6329;-2.2282,-1.3225,4.1955;-1.0184,-2.4144,4.9023;-.1861,-.9315,3.5745;-.2243,-1.6392,2.7227;.8324,-1.0215,4.0007;-.3711,.4875,3.0353;-.253,1.2126,3.858;-1.4095,.6047,2.6732;.6038,.8377,1.9126;.4748,.1662,1.0477;.4656,1.8716,1.557;1.6479,.7382,2.2516;-.6395,-2.7399,7.7854;-2.1083,-1.0314,7.0116;-3.1806,-.8499,6.8896;-2.8153,-2.7408,8.4173;.7628,-1.1514,10.7995;.7393,-1.7803,11.7091;1.4694,-.3193,10.9841;1.1605,-1.7654,9.9722;-.6273,-.6408,10.4356;-1.2834,-1.4976,10.2263;-1.0914,-.1127,11.2876;-.6259,.2706,9.2143;.0106,-.1591,8.423;-.1781,1.253,9.4817;-2.0301,.5472,8.6751;-3.0261,.4542,9.3908;-2.0267,1.2584,7.8076;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603751748312</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">0.003804853484 0.000944252637 0.029087007834 0.008704496680</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.007726481 -0.002143772 0.000141067 0.000170203 0.000293764 0.000540020 0.000669453 0.001345022 0.001450881 0.001720390 0.002338101 0.003053772 0.003360682 0.004076541 0.004379346 0.004664001 0.006097823 0.006716615 0.006995006 0.008048642 0.009281613 0.010324253 0.011830746 0.015814119 0.018131624 0.021738927 0.023725069 0.026935774 0.028915616 0.030297050 0.032706547 0.033372167 0.035776961 0.038696540 0.040749144 0.041739264 0.043988157 0.045218973 0.049216276 0.050608240 0.051065082 0.051904688 0.054335284 0.055132659 0.058714208 0.061690052 0.064134605 0.065964993 0.066309265 0.071177747 0.076158590 0.077041668 0.077663572 0.078669312 0.080824760 0.084621342 0.086742429 0.094588429 0.100539189 0.102065799 0.112741917 0.112873942 0.114826506 0.117843906 0.118384346 0.126124180 0.129772486 0.134620478 0.139080270 0.146159944 0.146692868 0.151537563 0.153651754 0.161804699 0.173928339 0.183224300 0.185611074 0.191956824 0.200233346 0.204128397 0.207644661 0.211628987 0.227432492 0.246538608 0.254497493 0.290730981 0.312896197 0.349082079 0.356431471 0.409571027 0.424354315 0.491679296 0.537760343 0.544789711 0.586374534 0.607089963 0.632392532 0.661088284 0.729126553 0.747656764 0.757175114 0.768546130 0.773681792 0.787038704 0.787970131 0.790244532 0.791419871 0.796723854 0.801281626 0.815103936 0.817103529 0.829288509 0.839600882 0.841208254 0.848650723 0.866290682 0.890149140 0.892366671 0.902493565 0.906226102 0.919791901 0.921669295 0.923166721 0.971066735 1.455739318 1.553003019</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">19</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.71094477" y3="-2.60569023" z3="11.21042909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.81698743" y3="-2.56936536" z3="11.85977918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.60258948" y3="-2.60886226" z3="11.86413573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.71329919" y3="-1.68226696" z3="10.60446113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.67753174" y3="-3.84239998" z3="10.31378481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.63741433" y3="-3.93649164" z3="9.77291016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.56204225" y3="-4.76038861" z3="10.92268286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.55788331" y3="-3.80006504" z3="9.28084689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.51524193" y3="-4.75596249" z3="8.71781378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.57199403" y3="-3.67803115" z3="9.76576682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.75642303" y3="-2.19914153" z3="7.70070442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.19309577" y3="-0.52324875" z3="5.93409977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.15291348" y3="-0.51961013" z3="6.31278328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.44014501" y3="0.52976404" z3="5.69585769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.20174229" y3="-1.35573489" z3="4.64179681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.21627326" y3="-1.33011239" z3="4.19980051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.00761115" y3="-2.40514312" z3="4.92120187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.17606857" y3="-0.9316373" z3="3.58605148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.20110557" y3="-1.64960924" z3="2.7402611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.84129929" y3="-1.00661873" z3="4.02069711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.37515785" y3="0.48117454" z3="3.03204513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.26698338" y3="1.21776416" z3="3.84868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.41580969" y3="0.58240279" z3="2.66595391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.59730905" y3="0.83047835" z3="1.90742465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.48174404" y3="0.13712309" z3="1.05055458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.43815545" y3="1.86084675" z3="1.53298652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.64684174" y3="0.7560343" z3="2.25468699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.64465676" y3="-2.7314464" z3="7.77555334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.11458908" y3="-1.01950241" z3="7.01265269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.18694435" y3="-0.83607723" z3="6.89510422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.81828939" y3="-2.73383117" z3="8.41426134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.76155257" y3="-1.15994525" z3="10.80159937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.73432332" y3="-1.7875258" z3="11.71215048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.46927327" y3="-0.32890651" z3="10.98645614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.16052448" y3="-1.77520385" z3="9.97605967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.62647313" y3="-0.64607408" z3="10.43541845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.28488844" y3="-1.50078538" z3="10.22406742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.09022013" y3="-0.11778526" z3="11.28752722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.62158196" y3="0.26725654" z3="9.21573031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.01116224" y3="-0.16514135" z3="8.4225974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.16779807" y3="1.2467752" z3="9.48442665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.02544359" y3="0.55284284" z3="8.6795655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-3.02103777" y3="0.4624588" z3="9.39641629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.01936703" y3="1.2670704" z3="7.81459011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7109,-2.6057,11.2104;-2.817,-2.5694,11.8598;-4.6026,-2.6089,11.8641;-3.7133,-1.6823,10.6045;-3.6775,-3.8424,10.3138;-4.6374,-3.9365,9.7729;-3.562,-4.7604,10.9227;-2.5579,-3.8001,9.2808;-2.5152,-4.756,8.7178;-1.572,-3.678,9.7658;-1.7564,-2.1991,7.7007;-1.1931,-.5232,5.9341;-.1529,-.5196,6.3128;-1.4401,.5298,5.6959;-1.2017,-1.3557,4.6418;-2.2163,-1.3301,4.1998;-1.0076,-2.4051,4.9212;-.1761,-.9316,3.5861;-.2011,-1.6496,2.7403;.8413,-1.0066,4.0207;-.3752,.4812,3.032;-.267,1.2178,3.8487;-1.4158,.5824,2.666;.5973,.8305,1.9074;.4817,.1371,1.0506;.4382,1.8608,1.533;1.6468,.756,2.2547;-.6447,-2.7314,7.7756;-2.1146,-1.0195,7.0127;-3.1869,-.8361,6.8951;-2.8183,-2.7338,8.4143;.7616,-1.1599,10.8016;.7343,-1.7875,11.7122;1.4693,-.3289,10.9865;1.1605,-1.7752,9.9761;-.6265,-.6461,10.4354;-1.2849,-1.5008,10.2241;-1.0902,-.1178,11.2875;-.6216,.2673,9.2157;.0112,-.1651,8.4226;-.1678,1.2468,9.4844;-2.0254,.5528,8.6796;-3.021,.4625,9.3964;-2.0194,1.2671,7.8146;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603782597085</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">0.002982839921 0.000703118102 0.041787716871 0.008700867178</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.007726454 -0.001426087 0.000142087 0.000171436 0.000304253 0.000540793 0.000669444 0.001344084 0.001450481 0.001717085 0.002335706 0.003051855 0.003363991 0.004158799 0.004451703 0.004670031 0.006558579 0.006884532 0.007436179 0.008082635 0.009381399 0.010347661 0.011831589 0.015878106 0.018134395 0.021755150 0.023726645 0.026935690 0.028920582 0.030347982 0.032706644 0.033371990 0.035799247 0.038696462 0.040749245 0.041769392 0.043988509 0.045219127 0.049213592 0.050607747 0.051063956 0.051905441 0.054334666 0.055141514 0.058714457 0.061702379 0.064140545 0.065963545 0.066309876 0.071333585 0.076156988 0.077039408 0.077663001 0.078684063 0.080824147 0.084622999 0.086743030 0.094589221 0.100539453 0.102066000 0.112745282 0.112876885 0.114826304 0.117847337 0.118383322 0.126123610 0.129783328 0.134632556 0.139244945 0.146193906 0.146703237 0.151538805 0.153672317 0.161807919 0.173929305 0.183492940 0.185610282 0.191965693 0.200738209 0.204189787 0.208438427 0.211634287 0.227509628 0.246589639 0.254493896 0.291702281 0.313528686 0.350610517 0.356454596 0.409594741 0.424383003 0.491676294 0.538479450 0.544814683 0.586990132 0.607099298 0.632394176 0.661144776 0.729463434 0.747656698 0.757230290 0.769108224 0.773801211 0.787056891 0.787973188 0.790513985 0.791469468 0.797075138 0.801471646 0.815658651 0.817103459 0.829310682 0.839600900 0.841217571 0.848807165 0.866312340 0.890149832 0.892398696 0.902762591 0.906414984 0.919806697 0.921672548 0.923167513 0.971066972 1.455752474 1.553003099</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">20</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.70913312" y3="-2.60725594" z3="11.20981575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.8144024" y3="-2.57339324" z3="11.85807088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.59982448" y3="-2.61091541" z3="11.86452213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.71140962" y3="-1.68262781" z3="10.60574222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.67808939" y3="-3.84182705" z3="10.31049726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.63918383" y3="-3.93437715" z3="9.77163107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.56143189" y3="-4.76128482" z3="10.91700211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.560749" y3="-3.7972138" z3="9.27529266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.5201105" y3="-4.75121046" z3="8.7092726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.57392926" y3="-3.6774224" z3="9.75864861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.7616015" y3="-2.19327552" z3="7.69715152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.20170182" y3="-0.51059964" z3="5.93371276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.15894106" y3="-0.47782242" z3="6.31703221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.47298688" y3="0.53710987" z3="5.680016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.19145363" y3="-1.35924921" z3="4.65040994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.20679072" y3="-1.35734874" z3="4.20242047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.97855857" y3="-2.4036773" z3="4.9443969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.16809284" y3="-0.92927313" z3="3.59439296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.18260515" y3="-1.65424716" z3="2.75512888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.84873981" y3="-0.98879822" z3="4.03246949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.3808907" y3="0.47650966" z3="3.0269345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.28370218" y3="1.22129935" z3="3.83756186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.42060842" y3="0.56474127" z3="2.6551245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.59367151" y3="0.8249021" z3="1.90358824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.48352726" y3="0.13237582" z3="1.04929812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.43506808" y3="1.85065168" z3="1.52795136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.63945025" y3="0.75308713" z3="2.25204366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.65072373" y3="-2.72807478" z3="7.76546599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.1194304" y3="-1.01026215" z3="7.01459199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.19156431" y3="-0.82555842" z3="6.89982901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.82200478" y3="-2.72802158" z3="8.41260562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.76151622" y3="-1.1680384" z3="10.80205456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.73396323" y3="-1.79887891" z3="11.7099578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.47321001" y3="-0.34033766" z3="10.99039853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.15758371" y3="-1.78249717" z3="9.97388709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.62549558" y3="-0.64865735" z3="10.43705677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.28587418" y3="-1.50135436" z3="10.22565027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.08749375" y3="-0.11941581" z3="11.28957106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.61801276" y3="0.26454055" z3="9.21734689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.01222615" y3="-0.17068745" z3="8.42390632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.15997199" y3="1.24196917" z3="9.48514735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.02112651" y3="0.55529069" z3="8.68281469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-3.01621902" y3="0.46769164" z3="9.40139346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.01320401" y3="1.27282182" z3="7.82056678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7091,-2.6073,11.2098;-2.8144,-2.5734,11.8581;-4.5998,-2.6109,11.8645;-3.7114,-1.6826,10.6057;-3.6781,-3.8418,10.3105;-4.6392,-3.9344,9.7716;-3.5614,-4.7613,10.917;-2.5607,-3.7972,9.2753;-2.5201,-4.7512,8.7093;-1.5739,-3.6774,9.7586;-1.7616,-2.1933,7.6972;-1.2017,-.5106,5.9337;-.1589,-.4778,6.317;-1.473,.5371,5.68;-1.1915,-1.3592,4.6504;-2.2068,-1.3573,4.2024;-.9786,-2.4037,4.9444;-.1681,-.9293,3.5944;-.1826,-1.6542,2.7551;.8487,-.9888,4.0325;-.3809,.4765,3.0269;-.2837,1.2213,3.8376;-1.4206,.5647,2.6551;.5937,.8249,1.9036;.4835,.1324,1.0493;.4351,1.8507,1.528;1.6395,.7531,2.252;-.6507,-2.7281,7.7655;-2.1194,-1.0103,7.0146;-3.1916,-.8256,6.8998;-2.822,-2.728,8.4126;.7615,-1.168,10.8021;.734,-1.7989,11.71;1.4732,-.3403,10.9904;1.1576,-1.7825,9.9739;-.6255,-.6487,10.4371;-1.2859,-1.5014,10.2257;-1.0875,-.1194,11.2896;-.618,.2645,9.2173;.0122,-.1707,8.4239;-.16,1.242,9.4851;-2.0211,.5553,8.6828;-3.0162,.4677,9.4014;-2.0132,1.2728,7.8206;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603801676340</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">0.001901096504 0.000531755932 0.028902038984 0.008702727634</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.007727165 -0.000892548 0.000147163 0.000172006 0.000429068 0.000574799 0.000669899 0.001358733 0.001457704 0.001729677 0.002338734 0.003065080 0.003374824 0.004164794 0.004478203 0.004667322 0.006579880 0.006905853 0.007837633 0.008164275 0.009447565 0.010365720 0.011831243 0.015945952 0.018136126 0.021772166 0.023728644 0.026935474 0.028919966 0.030412819 0.032706684 0.033372235 0.035834976 0.038708793 0.040749112 0.041795957 0.043988609 0.045219225 0.049217853 0.050611557 0.051062644 0.051907693 0.054345611 0.055143473 0.058714985 0.061700931 0.064141608 0.066005025 0.066309759 0.071410065 0.076159447 0.077038370 0.077662766 0.078680675 0.080823889 0.084627467 0.086747351 0.094589073 0.100539665 0.102066658 0.112744802 0.112886162 0.114826574 0.117851764 0.118382817 0.126125185 0.129783942 0.134633209 0.139380079 0.146197049 0.146714877 0.151552182 0.153713842 0.161817542 0.173932124 0.183751489 0.185626053 0.191970230 0.200877515 0.204196836 0.208768944 0.211812654 0.227744580 0.246639267 0.254494558 0.291914813 0.313650921 0.351285034 0.356453920 0.409602175 0.424391108 0.491684637 0.538834432 0.544815127 0.587237718 0.607160910 0.632397579 0.661214375 0.729791429 0.747657431 0.757233704 0.769283043 0.773904678 0.787056906 0.787973155 0.790519754 0.791471277 0.797092226 0.801879941 0.815659399 0.817170953 0.829322569 0.839601461 0.841234926 0.849061441 0.866544031 0.890166749 0.892457821 0.902867777 0.906415645 0.919828914 0.921679129 0.923170894 0.971067502 1.455759764 1.553006016</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">21</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.70890286" y3="-2.61398015" z3="11.2086312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.81356745" y3="-2.57996627" z3="11.85632942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.59958131" y3="-2.62316101" z3="11.86412576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.71410894" y3="-1.68663341" z3="10.60839621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.6748265" y3="-3.84516031" z3="10.30362678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.63671548" y3="-3.93890708" z3="9.76595471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.55396687" y3="-4.76706326" z3="10.90588098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.55878419" y3="-3.79195478" z3="9.26669638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.51649725" y3="-4.74274183" z3="8.69459283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.57137276" y3="-3.6726887" z3="9.74933223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.76702027" y3="-2.18132831" z3="7.69213037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.21068343" y3="-0.49484761" z3="5.93297584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.17262933" y3="-0.44892038" z3="6.31739726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.48918337" y3="0.54459422" z3="5.67072829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.18509652" y3="-1.35654192" z3="4.65950642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.19605453" y3="-1.3677503" z3="4.20790308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.96459754" y3="-2.39378043" z3="4.96625025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.16185932" y3="-0.92963782" z3="3.60257341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.16930288" y3="-1.66006107" z3="2.76939252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.85289053" y3="-0.97965001" z3="4.04260808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.38093157" y3="0.46862443" z3="3.02439521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.28438927" y3="1.21749516" z3="3.8281234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.42061395" y3="0.54918754" z3="2.65665926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.58778617" y3="0.81440841" z3="1.89515137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.48302626" y3="0.10845966" z3="1.04990435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.41605323" y3="1.83508076" z3="1.50448858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.63606879" y3="0.75956471" z3="2.24364493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.65649168" y3="-2.718397" z3="7.75162115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.12594402" y3="-0.99444721" z3="7.01631468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.19855996" y3="-0.80721356" z3="6.90742396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.8239991" y3="-2.71765105" z3="8.41106549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.75858633" y3="-1.17497142" z3="10.80783924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.72650966" y3="-1.80481638" z3="11.71669919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.47137354" y3="-0.34894606" z3="10.99589751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.15521972" y3="-1.79079581" z3="9.98149342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.62576137" y3="-0.6517775" z3="10.44031631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.28961316" y3="-1.50218264" z3="10.22894551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.08740928" y3="-0.12031041" z3="11.29154221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.6132401" y3="0.26079967" z3="9.22009336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.01335366" y3="-0.18020571" z3="8.42647379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.14734187" y3="1.2353475" z3="9.4867633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.01572137" y3="0.56152417" z3="8.68719256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-3.01074999" y3="0.47689661" z3="9.40655513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.00371219" y3="1.28389388" z3="7.82873692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7089,-2.614,11.2086;-2.8136,-2.58,11.8563;-4.5996,-2.6232,11.8641;-3.7141,-1.6866,10.6084;-3.6748,-3.8452,10.3036;-4.6367,-3.9389,9.766;-3.554,-4.7671,10.9059;-2.5588,-3.792,9.2667;-2.5165,-4.7427,8.6946;-1.5714,-3.6727,9.7493;-1.767,-2.1813,7.6921;-1.2107,-.4948,5.933;-.1726,-.4489,6.3174;-1.4892,.5446,5.6707;-1.1851,-1.3565,4.6595;-2.1961,-1.3678,4.2079;-.9646,-2.3938,4.9663;-.1619,-.9296,3.6026;-.1693,-1.6601,2.7694;.8529,-.9797,4.0426;-.3809,.4686,3.0244;-.2844,1.2175,3.8281;-1.4206,.5492,2.6567;.5878,.8144,1.8952;.483,.1085,1.0499;.4161,1.8351,1.5045;1.6361,.7596,2.2436;-.6565,-2.7184,7.7516;-2.1259,-.9944,7.0163;-3.1986,-.8072,6.9074;-2.824,-2.7177,8.4111;.7586,-1.175,10.8078;.7265,-1.8048,11.7167;1.4714,-.3489,10.9959;1.1552,-1.7908,9.9815;-.6258,-.6518,10.4403;-1.2896,-1.5022,10.2289;-1.0874,-.1203,11.2915;-.6132,.2608,9.2201;.0134,-.1802,8.4265;-.1473,1.2353,9.4868;-2.0157,.5615,8.6872;-3.0107,.4769,9.4066;-2.0037,1.2839,7.8287;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603808519613</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">0.002016728408 0.000473277952 0.032001548683 0.008701811593</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.007727518 -0.001258848 0.000148043 0.000177744 0.000479274 0.000660611 0.000851443 0.001410157 0.001498796 0.001906784 0.002434405 0.003165634 0.003457670 0.004166239 0.004492693 0.004711639 0.006591263 0.006909456 0.007951282 0.008256845 0.009450225 0.010365419 0.011835293 0.016055050 0.018137547 0.021783834 0.023728459 0.026941499 0.028926951 0.030501902 0.032707228 0.033370884 0.035899200 0.038741655 0.040750514 0.041799710 0.043989297 0.045219202 0.049227399 0.050631172 0.051062354 0.051908961 0.054378228 0.055139805 0.058716552 0.061700040 0.064143511 0.066017971 0.066313885 0.071414598 0.076191250 0.077048326 0.077662784 0.078710848 0.080823683 0.084635720 0.086771681 0.094589732 0.100539643 0.102066787 0.112748757 0.112888780 0.114828185 0.117855689 0.118383483 0.126129608 0.129785588 0.134633357 0.139513048 0.146196801 0.146724983 0.151565541 0.153765057 0.161857925 0.173936403 0.183973547 0.185841105 0.191970519 0.200877295 0.204201255 0.208794163 0.211878434 0.228210312 0.246985934 0.254484910 0.291956279 0.313663239 0.351503547 0.356460037 0.409613800 0.424473846 0.491692426 0.539373106 0.544846575 0.587397739 0.607226604 0.632397725 0.661253472 0.730077636 0.747662079 0.757233407 0.769316260 0.773938769 0.787058495 0.787973132 0.790522478 0.791470762 0.797093504 0.802013756 0.815678546 0.817226690 0.829322585 0.839601446 0.841248802 0.849218514 0.866902847 0.890165832 0.892494292 0.902867122 0.906437337 0.919839231 0.921696265 0.923172094 0.971072818 1.455761585 1.553014934</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">22</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.70771866" y3="-2.61397809" z3="11.20808223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.81210582" y3="-2.58385456" z3="11.85516763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.59714377" y3="-2.62215622" z3="11.86424701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.71135292" y3="-1.68573266" z3="10.60979889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.67779581" y3="-3.84239998" z3="10.300667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.64005962" y3="-3.93260849" z3="9.76369152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.55858439" y3="-4.76531392" z3="10.90092285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.56353715" y3="-3.79014018" z3="9.262955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.52466614" y3="-4.73944518" z3="8.6896585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.57539335" y3="-3.67402482" z3="9.74451868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.77035269" y3="-2.17768421" z3="7.69134049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.21727941" y3="-0.48628545" z3="5.93317048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.17717455" y3="-0.41691883" z3="6.31912027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.51491219" y3="0.54850585" z3="5.65970552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.17758243" y3="-1.35707157" z3="4.66651906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.18743679" y3="-1.38295611" z3="4.21019864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.94706732" y3="-2.38966221" z3="4.98078202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.15226885" y3="-0.92582726" z3="3.61312064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.14139172" y3="-1.66903055" z3="2.78703036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.862537" y3="-0.95397219" z3="4.06403991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.39071731" y3="0.46551215" z3="3.01679036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.31479005" y3="1.23073556" z3="3.81380732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.4314145" y3="0.52395252" z3="2.63533667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.58419495" y3="0.81134138" z3="1.89309908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.49286771" y3="0.09926704" z3="1.05155096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.40728073" y3="1.82686393" z3="1.49667132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.63003515" y3="0.76712564" z3="2.24906156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.6605464" y3="-2.71529117" z3="7.74892267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.12862619" y3="-0.98865266" z3="7.01886603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.2010425" y3="-0.80095646" z3="6.91213644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.827209" y3="-2.71477163" z3="8.40901552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.76056262" y3="-1.1826038" z3="10.80783089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.72718476" y3="-1.81091623" z3="11.71750052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.47573357" y3="-0.3584036" z3="10.99482043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.155695" y3="-1.80050136" z3="9.98222886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.62244388" y3="-0.65595163" z3="10.44009031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.28856061" y3="-1.50457735" z3="10.22919214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.08211549" y3="-0.12268271" z3="11.29140438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.60837825" y3="0.2557347" z3="9.21950303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.01660228" y3="-0.18677296" z3="8.42612326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.14048524" y3="1.22854972" z3="9.48573638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.01023558" y3="0.55967682" z3="8.68751528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-3.00455627" y3="0.47818729" z3="9.40879738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.99611071" y3="1.28507878" z3="7.83163538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7077,-2.614,11.2081;-2.8121,-2.5839,11.8552;-4.5971,-2.6222,11.8642;-3.7114,-1.6857,10.6098;-3.6778,-3.8424,10.3007;-4.6401,-3.9326,9.7637;-3.5586,-4.7653,10.9009;-2.5635,-3.7901,9.263;-2.5247,-4.7394,8.6897;-1.5754,-3.674,9.7445;-1.7704,-2.1777,7.6913;-1.2173,-.4863,5.9332;-.1772,-.4169,6.3191;-1.5149,.5485,5.6597;-1.1776,-1.3571,4.6665;-2.1874,-1.383,4.2102;-.9471,-2.3897,4.9808;-.1523,-.9258,3.6131;-.1414,-1.669,2.787;.8625,-.954,4.064;-.3907,.4655,3.0168;-.3148,1.2307,3.8138;-1.4314,.524,2.6353;.5842,.8113,1.8931;.4929,.0993,1.0516;.4073,1.8269,1.4967;1.63,.7671,2.2491;-.6605,-2.7153,7.7489;-2.1286,-.9887,7.0189;-3.201,-.801,6.9121;-2.8272,-2.7148,8.409;.7606,-1.1826,10.8078;.7272,-1.8109,11.7175;1.4757,-.3584,10.9948;1.1557,-1.8005,9.9822;-.6224,-.656,10.4401;-1.2886,-1.5046,10.2292;-1.0821,-.1227,11.2914;-.6084,.2557,9.2195;.0166,-.1868,8.4261;-.1405,1.2285,9.4857;-2.0102,.5597,8.6875;-3.0046,.4782,9.4088;-1.9961,1.2851,7.8316;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603800460116</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">0.003316664035 0.000758315929 0.033699986412 0.008701269745</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.007738805 -0.001542707 0.000148198 0.000177802 0.000479894 0.000661065 0.000837871 0.001408216 0.001496781 0.001939402 0.002667094 0.003182589 0.003864685 0.004175912 0.004514890 0.004925713 0.006790093 0.006910735 0.007965996 0.008325815 0.009450337 0.010372526 0.011845511 0.016242747 0.018141674 0.021783159 0.023728885 0.026946552 0.028932262 0.030643664 0.032719800 0.033371237 0.036063022 0.038784063 0.040752434 0.041802366 0.043991337 0.045220404 0.049236135 0.050648887 0.051064328 0.051909152 0.054434360 0.055167582 0.058719388 0.061726096 0.064142669 0.066053668 0.066321333 0.071418964 0.076261577 0.077071430 0.077669640 0.078819883 0.080824871 0.084637160 0.086807017 0.094589452 0.100539615 0.102066691 0.112769188 0.112888928 0.114828720 0.117856455 0.118411510 0.126142213 0.129811324 0.134635377 0.139579576 0.146196087 0.146729722 0.151577883 0.153855177 0.162009818 0.173937452 0.184082303 0.186517747 0.191970452 0.200882015 0.204200022 0.208807282 0.211929821 0.229604220 0.247941480 0.254496516 0.291985910 0.313697318 0.351516364 0.356460112 0.409620131 0.424582585 0.491752256 0.540156576 0.544961792 0.587417589 0.607576794 0.632403386 0.661362614 0.730344060 0.747661979 0.757234114 0.769319729 0.773947867 0.787062520 0.787974057 0.790525688 0.791479129 0.797119683 0.802067949 0.816111776 0.817293717 0.829330102 0.839602060 0.841248884 0.849312133 0.867412821 0.890167532 0.892532315 0.902911642 0.906777216 0.919875407 0.921730173 0.923172179 0.971097408 1.455763803 1.553027204</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.70631074" y3="-2.61544306" z3="11.20672208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.81003632" y3="-2.58854955" z3="11.8531519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.59549082" y3="-2.62463809" z3="11.86355831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.70917317" y3="-1.68509789" z3="10.61139975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.67884059" y3="-3.84145311" z3="10.29542928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.6419503" y3="-3.92879855" z3="9.75933912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.55988287" y3="-4.76663059" z3="10.89260125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.56562552" y3="-3.7867392" z3="9.25622927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.52768951" y3="-4.73458879" z3="8.67966503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.57672699" y3="-3.67240959" z3="9.73676728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.77504077" y3="-2.1694402" z3="7.68757243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.22662793" y3="-0.47270412" z3="5.93212271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.19054095" y3="-0.38583697" z3="6.32056101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.53640507" y3="0.55367118" z3="5.64961867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.16704621" y3="-1.36035612" z3="4.67542313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.17714756" y3="-1.41400645" z3="4.21458737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.91336733" y3="-2.38688283" z3="5.00693483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.1478484" y3="-0.92394041" z3="3.61835285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.13459134" y3="-1.66573254" z3="2.79783595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.86451403" y3="-0.94471152" z3="4.06359871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.39406954" y3="0.45895935" z3="3.01563357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.32295133" y3="1.2220767" z3="3.80760116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.43111195" y3="0.51053684" z3="2.63615786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.57978107" y3="0.80736632" z3="1.89160784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.50536641" y3="0.07939052" z3="1.05937466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.38432424" y3="1.81599812" z3="1.47713693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.62622775" y3="0.7883113" z3="2.25566015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.66514335" y3="-2.70799335" z3="7.74028831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.13472672" y3="-0.97794126" z3="7.01969318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.20761693" y3="-0.79009136" z3="6.91735696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.83046396" y3="-2.70803283" z3="8.40624708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.76070229" y3="-1.18949316" z3="10.80951177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.7258925" y3="-1.81823841" z3="11.71880718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.47907611" y3="-0.36772192" z3="10.99722173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.15386073" y3="-1.80857061" z3="9.98359531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.62092474" y3="-0.65854953" z3="10.44135434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.28942358" y3="-1.50538184" z3="10.23130951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.07911379" y3="-0.12332201" z3="11.29200577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.60414728" y3="0.25175482" z3="9.21973235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.01675507" y3="-0.1967216" z3="8.42562885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.12909046" y3="1.2225488" z3="9.48360647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.00619894" y3="0.56310149" z3="8.69049874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.9996969" y3="0.48413118" z3="9.4135208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.98984009" y3="1.29155814" z3="7.8373514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7063,-2.6154,11.2067;-2.81,-2.5885,11.8532;-4.5955,-2.6246,11.8636;-3.7092,-1.6851,10.6114;-3.6788,-3.8415,10.2954;-4.642,-3.9288,9.7593;-3.5599,-4.7666,10.8926;-2.5656,-3.7867,9.2562;-2.5277,-4.7346,8.6797;-1.5767,-3.6724,9.7368;-1.775,-2.1694,7.6876;-1.2266,-.4727,5.9321;-.1905,-.3858,6.3206;-1.5364,.5537,5.6496;-1.167,-1.3604,4.6754;-2.1771,-1.414,4.2146;-.9134,-2.3869,5.0069;-.1478,-.9239,3.6184;-.1346,-1.6657,2.7978;.8645,-.9447,4.0636;-.3941,.459,3.0156;-.323,1.2221,3.8076;-1.4311,.5105,2.6362;.5798,.8074,1.8916;.5054,.0794,1.0594;.3843,1.816,1.4771;1.6262,.7883,2.2557;-.6651,-2.708,7.7403;-2.1347,-.9779,7.0197;-3.2076,-.7901,6.9174;-2.8305,-2.708,8.4062;.7607,-1.1895,10.8095;.7259,-1.8182,11.7188;1.4791,-.3677,10.9972;1.1539,-1.8086,9.9836;-.6209,-.6585,10.4414;-1.2894,-1.5054,10.2313;-1.0791,-.1233,11.292;-.6041,.2518,9.2197;.0168,-.1967,8.4256;-.1291,1.2225,9.4836;-2.0062,.5631,8.6905;-2.9997,.4841,9.4135;-1.9898,1.2916,7.8374;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603784440937</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">0.004784524252 0.001016802857 0.029680135538 0.008703122299</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.007751986 -0.003688645 0.000150879 0.000178012 0.000489321 0.000664553 0.001058315 0.001408950 0.001531710 0.002000699 0.002757178 0.003187592 0.003982162 0.004381109 0.004643826 0.005744103 0.006906928 0.007926867 0.008222095 0.008313948 0.009455001 0.010452408 0.011874407 0.016714703 0.018139845 0.021826857 0.023736799 0.026950953 0.028936266 0.030876016 0.032793355 0.033375639 0.036645177 0.038808680 0.040913001 0.041817459 0.044012342 0.045227850 0.049234350 0.050647865 0.051062752 0.051911268 0.054475643 0.055283987 0.058719480 0.061786595 0.064142250 0.066034472 0.066319735 0.071513118 0.076271743 0.077067516 0.077669726 0.078930881 0.080824985 0.084636464 0.086809268 0.094596688 0.100539742 0.102066535 0.112792144 0.112888791 0.114828540 0.117856622 0.118440644 0.126156170 0.129838301 0.134657289 0.139586609 0.146206039 0.146731598 0.151576614 0.153920977 0.162394637 0.173938618 0.184081584 0.188519016 0.191971390 0.200935922 0.204199368 0.209010349 0.212172799 0.229436576 0.247918508 0.254518527 0.292119968 0.313729520 0.351521646 0.356461879 0.409733950 0.424824273 0.492698535 0.542545460 0.545825953 0.587428318 0.608227082 0.632409317 0.661546238 0.730437750 0.747662482 0.757530247 0.769373152 0.773970073 0.787083931 0.787982868 0.790707039 0.791488156 0.797226143 0.802376792 0.816147581 0.817291667 0.829345358 0.839602268 0.841249114 0.849318346 0.867465171 0.890187700 0.892531677 0.903016394 0.907112618 0.919873023 0.921731255 0.923171920 0.971096906 1.455763543 1.553026546</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.705512" y3="-2.61977872" z3="11.20515265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.80853321" y3="-2.59474498" z3="11.85083134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.59434867" y3="-2.63173209" z3="11.86276489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.70915722" y3="-1.68707807" z3="10.61320357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.67819421" y3="-3.84290657" z3="10.28934048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.6420648" y3="-3.92916817" z3="9.75415645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.55752477" y3="-4.77048647" z3="10.88274007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.56617493" y3="-3.7830789" z3="9.24891497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.52770384" y3="-4.72828882" z3="8.66765974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.5765948" y3="-3.66945342" z3="9.72828695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.77948757" y3="-2.16090545" z3="7.68538948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.23064746" y3="-0.46412836" z3="5.93339285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.19714376" y3="-0.35849943" z3="6.32385919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.55268774" y3="0.55530194" z3="5.63816825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.15891663" y3="-1.3580882" z3="4.68579774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.16011331" y3="-1.41066392" z3="4.22579563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.91208792" y3="-2.37568747" z3="5.01988103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.13737053" y3="-0.92480501" z3="3.63009301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.10554898" y3="-1.68184391" z3="2.81698907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.87518369" y3="-0.9231747" z3="4.08631674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.40087577" y3="0.45026889" z3="3.00929988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.34493012" y3="1.22754678" z3="3.79410629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.43961384" y3="0.48085671" z3="2.6229935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.57217267" y3="0.80034353" z3="1.88527141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.50109004" y3="0.07650638" z3="1.05665492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.37782675" y3="1.80298154" z3="1.47189191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.61378358" y3="0.78391813" z3="2.24581302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.67018266" y3="-2.70125357" z3="7.73258408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.1378742" y3="-0.96552082" z3="7.02326221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.210516" y3="-0.7759503" z3="6.9221965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.83325546" y3="-2.70056196" z3="8.40412196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.75908056" y3="-1.19621898" z3="10.8133644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.72092176" y3="-1.82473615" z3="11.72289895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.47949977" y3="-0.37662537" z3="11.00148824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.1514625" y3="-1.81656832" z3="9.9882169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.62027112" y3="-0.66081911" z3="10.44332225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.29216591" y3="-1.50558739" z3="10.23471065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.07736681" y3="-0.12236094" z3="11.29259848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.59903761" y3="0.24750309" z3="9.22012217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.01898591" y3="-0.20606258" z3="8.42682225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.11847722" y3="1.21585718" z3="9.48203365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.00020121" y3="0.56532305" z3="8.69136107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.99362098" y3="0.49032473" z3="9.41604382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.98016772" y3="1.29943352" z3="7.84246028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7055,-2.6198,11.2052;-2.8085,-2.5947,11.8508;-4.5943,-2.6317,11.8628;-3.7092,-1.6871,10.6132;-3.6782,-3.8429,10.2893;-4.6421,-3.9292,9.7542;-3.5575,-4.7705,10.8827;-2.5662,-3.7831,9.2489;-2.5277,-4.7283,8.6677;-1.5766,-3.6695,9.7283;-1.7795,-2.1609,7.6854;-1.2306,-.4641,5.9334;-.1971,-.3585,6.3239;-1.5527,.5553,5.6382;-1.1589,-1.3581,4.6858;-2.1601,-1.4107,4.2258;-.9121,-2.3757,5.0199;-.1374,-.9248,3.6301;-.1055,-1.6818,2.817;.8752,-.9232,4.0863;-.4009,.4503,3.0093;-.3449,1.2275,3.7941;-1.4396,.4809,2.623;.5722,.8003,1.8853;.5011,.0765,1.0567;.3778,1.803,1.4719;1.6138,.7839,2.2458;-.6702,-2.7013,7.7326;-2.1379,-.9655,7.0233;-3.2105,-.776,6.9222;-2.8333,-2.7006,8.4041;.7591,-1.1962,10.8134;.7209,-1.8247,11.7229;1.4795,-.3766,11.0015;1.1515,-1.8166,9.9882;-.6203,-.6608,10.4433;-1.2922,-1.5056,10.2347;-1.0774,-.1224,11.2926;-.599,.2475,9.2201;.019,-.2061,8.4268;-.1185,1.2159,9.482;-2.0002,.5653,8.6914;-2.9936,.4903,9.416;-1.9802,1.2994,7.8425;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603768969619</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">0.007472962250 0.001255388569 0.030636610675 0.008704499250</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.007796871 -0.003477296 0.000151977 0.000178443 0.000491023 0.000664555 0.001123766 0.001409042 0.001550212 0.002117388 0.002754026 0.003215226 0.003999920 0.004400980 0.004752997 0.006058851 0.006907357 0.007938971 0.008303246 0.009054943 0.009544954 0.010568400 0.011900889 0.017083328 0.018176007 0.022063063 0.023754466 0.026951117 0.029022913 0.031017916 0.032865420 0.033469221 0.037627913 0.038807191 0.041710128 0.041930182 0.044104323 0.045250530 0.049237576 0.050650959 0.051074110 0.051931924 0.054490188 0.055363954 0.058738654 0.061853962 0.064144915 0.066019311 0.066321209 0.071704624 0.076270263 0.077082284 0.077670967 0.079016437 0.080826994 0.084635823 0.086817485 0.094667507 0.100542675 0.102066751 0.112806987 0.112890170 0.114829791 0.117856542 0.118460295 0.126194791 0.129903177 0.134698083 0.139669153 0.146381993 0.146739720 0.151585132 0.153939767 0.162831344 0.173944982 0.184173480 0.190908513 0.191974921 0.201016862 0.204201997 0.209240444 0.213278164 0.229618216 0.247949741 0.254509416 0.292269557 0.313739900 0.351535721 0.356469838 0.409953078 0.425013346 0.494112364 0.543995656 0.550396382 0.587464782 0.610141509 0.632419922 0.662251880 0.730444267 0.747680731 0.758144992 0.769464088 0.774082653 0.787148062 0.787998475 0.791058878 0.791596224 0.797559496 0.803756697 0.816141849 0.817293547 0.829378603 0.839602379 0.841254389 0.849508750 0.867467911 0.890193564 0.892534376 0.903181880 0.907704878 0.919893768 0.921731094 0.923171657 0.971119598 1.455763119 1.553038653</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.70606679" y3="-2.62126076" z3="11.20454333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.80864775" y3="-2.59878146" z3="11.84955675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.59408685" y3="-2.63326403" z3="11.86277523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.70919509" y3="-1.6876501" z3="10.61459708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.68094262" y3="-3.84184774" z3="10.28598776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.64537443" y3="-3.92603285" z3="9.75164243">
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                        </atom>
                        <atom elementType="H" id="a7" x3="-3.56070516" y3="-4.77052889" z3="10.87729">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-2.57007356" y3="-3.78099261" z3="9.24485493">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-2.5342282" y3="-4.72468968" z3="8.6620438">
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                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58006983" y3="-3.67029201" z3="9.72388463">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="H" id="a17" x3="-0.88145131" y3="-2.3702145" z3="5.04444139">
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                        </atom>
                        <atom elementType="C" id="a18" x3="-0.13029882" y3="-0.91856465" z3="3.63791305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.0876257" y3="-1.67970914" z3="2.83241653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.87764555" y3="-0.90483775" z3="4.09814709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.40620361" y3="0.44654022" z3="3.0038037">
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                        </atom>
                        <atom elementType="H" id="a22" x3="-0.36363159" y3="1.23119121" z3="3.78112219">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.35510934" y3="1.79430244" z3="1.44962465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="C" id="a32" x3="0.75957392" y3="-1.20457622" z3="10.81431422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.71907185" y3="-1.83114894" z3="11.72499629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.48280517" y3="-0.38726745" z3="11.00062672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.14956529" y3="-1.82769874" z3="9.99001021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61772481" y3="-0.664381" z3="10.44450327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.29301307" y3="-1.50639576" z3="10.2363967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.07188075" y3="-0.12347135" z3="11.29381279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.01979798" y3="-0.21412305" z3="8.4268342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.10757802" y3="1.20872766" z3="9.48179868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.99410535" y3="0.56962193" z3="8.69577155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.98678055" y3="0.49734948" z3="9.42084463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.9715997" y3="1.30211502" z3="7.84630018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7061,-2.6213,11.2045;-2.8086,-2.5988,11.8496;-4.5941,-2.6333,11.8628;-3.7092,-1.6877,10.6146;-3.6809,-3.8418,10.286;-4.6454,-3.926,9.7516;-3.5607,-4.7705,10.8773;-2.5701,-3.781,9.2449;-2.5342,-4.7247,8.662;-1.5801,-3.6703,9.7239;-1.7817,-2.1561,7.6842;-1.2381,-.4518,5.9321;-.2054,-.33,6.321;-1.5712,.561,5.6317;-1.1522,-1.3553,4.6916;-2.1576,-1.4381,4.2221;-.8815,-2.3702,5.0444;-.1303,-.9186,3.6379;-.0876,-1.6797,2.8324;.8776,-.9048,4.0981;-.4062,.4465,3.0038;-.3636,1.2312,3.7811;-1.4423,.4614,2.6119;.5679,.7969,1.8809;.5144,.0547,1.0597;.3551,1.7943,1.4496;1.6118,.8053,2.2511;-.6726,-2.6965,7.7317;-2.1406,-.9613,7.0228;-3.2134,-.7692,6.9272;-2.8359,-2.6969,8.4025;.7596,-1.2046,10.8143;.7191,-1.8311,11.725;1.4828,-.3873,11.0006;1.1496,-1.8277,9.99;-.6177,-.6644,10.4445;-1.293,-1.5064,10.2364;-1.0719,-.1235,11.2938;-.5938,.2432,9.2211;.0198,-.2141,8.4268;-.1076,1.2087,9.4818;-1.9941,.5696,8.6958;-2.9868,.4973,9.4208;-1.9716,1.3021,7.8463;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603803186832</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
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               <array dataType="xsd:double" dictRef="g:value" size="4">0.005230388840 0.001013976021 0.040610887856 0.008704970253</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.007927416 -0.002297736 0.000151336 0.000181271 0.000492278 0.000664685 0.001128513 0.001415415 0.001556954 0.002129144 0.002773509 0.003223900 0.004021517 0.004399848 0.004747039 0.006019960 0.006909574 0.007940305 0.008302687 0.009017115 0.009576924 0.010554984 0.011898824 0.017170681 0.018209442 0.022298825 0.023768491 0.026951125 0.029124001 0.031068186 0.032888275 0.033583472 0.038244883 0.038808386 0.041804560 0.043249412 0.044486158 0.045354529 0.049239627 0.050653102 0.051088371 0.051954924 0.054488366 0.055364975 0.058757887 0.061849174 0.064208657 0.066018012 0.066322848 0.071764027 0.076275348 0.077132687 0.077676554 0.079013624 0.080826697 0.084634549 0.086860254 0.094769260 0.100549865 0.102067527 0.112804880 0.112889976 0.114833159 0.117857104 0.118457246 0.126254262 0.130004023 0.134730521 0.139874462 0.146619489 0.146843392 0.151618416 0.153937291 0.163052185 0.173949918 0.184343774 0.191207489 0.191978239 0.201024405 0.204202113 0.209229540 0.213741457 0.230533067 0.248326553 0.254496111 0.292270022 0.313780499 0.351548390 0.356470727 0.409967423 0.425008298 0.494353159 0.544137856 0.552747066 0.587496389 0.611999880 0.632451440 0.663272925 0.730455393 0.747703888 0.758246921 0.769463014 0.774228056 0.787200932 0.788018655 0.791250499 0.791835738 0.798015696 0.806260369 0.816431076 0.817365748 0.829413164 0.839602412 0.841262513 0.849857322 0.867871188 0.890191957 0.892536464 0.903243857 0.907891141 0.919924079 0.921731227 0.923171401 0.971273013 1.455764488 1.553073599</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.70644333" y3="-2.62264507" z3="11.203022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.80913418" y3="-2.60252436" z3="11.84829357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.59465603" y3="-2.63591855" z3="11.86116289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.70869403" y3="-1.68749143" z3="10.61516884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.68235528" y3="-3.84115468" z3="10.28160055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.64679333" y3="-3.92332944" z3="9.74702708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.56267935" y3="-4.77139312" z3="10.87056166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.57145794" y3="-3.7785231" z3="9.24059144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.53610424" y3="-4.72046345" z3="8.65449707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58135928" y3="-3.66963681" z3="9.71987733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.78444365" y3="-2.14951147" z3="7.68345087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.24492269" y3="-0.44080772" z3="5.93387006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.21306525" y3="-0.28936827" z3="6.32717363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.60388396" y3="0.56448601" z3="5.61598926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.14046174" y3="-1.35883092" z3="4.70235553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.13697018" y3="-1.44182912" z3="4.23581465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.87105463" y3="-2.36478471" z3="5.05521192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.12203414" y3="-0.91665156" z3="3.64665294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.06981513" y3="-1.68245448" z3="2.84822045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.88591231" y3="-0.88492419" z3="4.10643054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.41152063" y3="0.43932609" z3="2.99982348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.37863182" y3="1.22879228" z3="3.76979395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.44568944" y3="0.44005967" z3="2.60673844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.56191876" y3="0.79136094" z3="1.8764371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.5227379" y3="0.03980367" z3="1.0645428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.33614602" y3="1.77959053" z3="1.43305995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.60319982" y3="0.81987265" z3="2.25071024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.6758764" y3="-2.69166925" z3="7.72363978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.14347337" y3="-0.94762068" z3="7.03014225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.21651573" y3="-0.76026761" z3="6.93406193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.8369624" y3="-2.69128106" z3="8.40129813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.75892985" y3="-1.21308469" z3="10.8163699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.71622976" y3="-1.83824622" z3="11.72791404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.48606408" y3="-0.39868342" z3="11.00182669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.14674614" y3="-1.83865682" z3="9.99303184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61613577" y3="-0.66737958" z3="10.4454335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.29563149" y3="-1.50699001" z3="10.2398894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.06811293" y3="-0.12299206" z3="11.29373723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.58842172" y3="0.23754228" z3="9.21994792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.02568754" y3="-0.22314934" z3="8.42821456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.09981871" y3="1.20171045" z3="9.4795429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.98752389" y3="0.56436775" z3="8.69110231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.98031155" y3="0.49817402" z3="9.41955808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.96097976" y3="1.30656419" z3="7.84858414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7064,-2.6226,11.203;-2.8091,-2.6025,11.8483;-4.5947,-2.6359,11.8612;-3.7087,-1.6875,10.6152;-3.6824,-3.8412,10.2816;-4.6468,-3.9233,9.747;-3.5627,-4.7714,10.8706;-2.5715,-3.7785,9.2406;-2.5361,-4.7205,8.6545;-1.5814,-3.6696,9.7199;-1.7844,-2.1495,7.6835;-1.2449,-.4408,5.9339;-.2131,-.2894,6.3272;-1.6039,.5645,5.616;-1.1405,-1.3588,4.7024;-2.137,-1.4418,4.2358;-.8711,-2.3648,5.0552;-.122,-.9167,3.6467;-.0698,-1.6825,2.8482;.8859,-.8849,4.1064;-.4115,.4393,2.9998;-.3786,1.2288,3.7698;-1.4457,.4401,2.6067;.5619,.7914,1.8764;.5227,.0398,1.0645;.3361,1.7796,1.4331;1.6032,.8199,2.2507;-.6759,-2.6917,7.7236;-2.1435,-.9476,7.0301;-3.2165,-.7603,6.9341;-2.837,-2.6913,8.4013;.7589,-1.2131,10.8164;.7162,-1.8382,11.7279;1.4861,-.3987,11.0018;1.1467,-1.8387,9.993;-.6161,-.6674,10.4454;-1.2956,-1.507,10.2399;-1.0681,-.123,11.2937;-.5884,.2375,9.2199;.0257,-.2231,8.4282;-.0998,1.2017,9.4795;-1.9875,.5644,8.6911;-2.9803,.4982,9.4196;-1.961,1.3066,7.8486;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603766352468</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">0.007495728563 0.001382117690 0.028402798659 0.008703937544</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.008923556 -0.006139407 0.000157169 0.000199118 0.000497028 0.000665609 0.001129960 0.001434116 0.001558596 0.002131368 0.002833291 0.003224110 0.004041434 0.004444228 0.004790537 0.006894603 0.007306280 0.008010340 0.008351912 0.009565348 0.009948523 0.011246388 0.011953286 0.017353090 0.018220630 0.022431063 0.023779740 0.026951912 0.029155059 0.031229927 0.032926791 0.033633384 0.038795492 0.038901500 0.041806510 0.043865261 0.045146237 0.048447477 0.049254777 0.050654136 0.051120203 0.052009507 0.054493837 0.055381424 0.058776975 0.061849059 0.064349523 0.065999168 0.066322565 0.071756159 0.076279167 0.077196016 0.077677322 0.079028636 0.080836116 0.084637099 0.086981818 0.094953832 0.100557844 0.102068722 0.112804334 0.112890214 0.114839057 0.117862460 0.118488568 0.126422811 0.130271435 0.134915133 0.139895916 0.146663746 0.147179833 0.151727044 0.153942915 0.163345058 0.173952960 0.184612070 0.191234388 0.191991191 0.201042054 0.204202155 0.209339921 0.213694686 0.230409730 0.248246748 0.254494288 0.292320927 0.313774385 0.351679217 0.356485658 0.410323476 0.425509734 0.494671991 0.544148702 0.553027963 0.587576969 0.615762792 0.632459392 0.665756368 0.730634101 0.747737424 0.758570260 0.769807577 0.774380858 0.787229397 0.788061891 0.791334827 0.791906912 0.798211364 0.807875408 0.816426806 0.817363245 0.829486129 0.839602330 0.841273325 0.850023506 0.868158856 0.890192597 0.892564057 0.903244920 0.908035547 0.920032484 0.921749991 0.923175410 0.971522464 1.455767056 1.553124173</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">27</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.70732625" y3="-2.62555535" z3="11.20332898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.80983101" y3="-2.60542458" z3="11.84825905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.59551915" y3="-2.63987247" z3="11.86142754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.71077289" y3="-1.68958249" z3="10.61742686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.68222716" y3="-3.8422595" z3="10.27930054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.6467083" y3="-3.92350422" z3="9.74457467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.5622744" y3="-4.77351275" z3="10.86666854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.57165405" y3="-3.77574909" z3="9.23754814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.53552454" y3="-4.71738833" z3="8.65044002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58120917" y3="-3.66718526" z3="9.71654016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.78772732" y3="-2.14530803" z3="7.67781893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.25274605" y3="-0.43682573" z3="5.92732068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.23024797" y3="-0.29037983" z3="6.32020336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.60170714" y3="0.56099112" z3="5.61815421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.13377375" y3="-1.35421103" z3="4.69996437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.13360947" y3="-1.46419772" z3="4.22436661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.84432605" y3="-2.35814771" z3="5.07075431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.11287627" y3="-0.91179935" z3="3.64899328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.04303412" y3="-1.68787868" z3="2.85642147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.89208742" y3="-0.86437467" z3="4.11870373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.41636413" y3="0.43626764" z3="2.99091162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.3975374" y3="1.23401504" z3="3.75634697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.45089313" y3="0.42006679" z3="2.59237043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55797659" y3="0.78990321" z3="1.86960724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.52176985" y3="0.04177096" z3="1.05982897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.33423084" y3="1.77392857" z3="1.42720658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.59501389" y3="0.8184056" z3="2.24250658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.67709009" y3="-2.68457506" z3="7.72478154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.15166054" y3="-0.9583943" z3="7.01354049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.2251681" y3="-0.75528868" z3="6.93631698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.84023944" y3="-2.68758273" z3="8.40204645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.75798452" y3="-1.2199259" z3="10.81883904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.71411267" y3="-1.84588281" z3="11.72959872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.48950991" y3="-0.40883492" z3="11.00407793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.14077761" y3="-1.84747494" z3="9.99383017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61569803" y3="-0.66820674" z3="10.45087178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.29716336" y3="-1.5042776" z3="10.24202228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.0641865" y3="-0.12391066" z3="11.30046559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.58566147" y3="0.2386524" z3="9.2275223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.01246159" y3="-0.23320809" z3="8.42737801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.07843319" y3="1.19759651" z3="9.48235136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.98511268" y3="0.59277055" z3="8.71570871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.97644728" y3="0.52317526" z3="9.4379621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.95953628" y3="1.31256286" z3="7.85806554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7073,-2.6256,11.2033;-2.8098,-2.6054,11.8483;-4.5955,-2.6399,11.8614;-3.7108,-1.6896,10.6174;-3.6822,-3.8423,10.2793;-4.6467,-3.9235,9.7446;-3.5623,-4.7735,10.8667;-2.5717,-3.7757,9.2375;-2.5355,-4.7174,8.6504;-1.5812,-3.6672,9.7165;-1.7877,-2.1453,7.6778;-1.2527,-.4368,5.9273;-.2302,-.2904,6.3202;-1.6017,.561,5.6182;-1.1338,-1.3542,4.7;-2.1336,-1.4642,4.2244;-.8443,-2.3581,5.0708;-.1129,-.9118,3.649;-.043,-1.6879,2.8564;.8921,-.8644,4.1187;-.4164,.4363,2.9909;-.3975,1.234,3.7563;-1.4509,.4201,2.5924;.558,.7899,1.8696;.5218,.0418,1.0598;.3342,1.7739,1.4272;1.595,.8184,2.2425;-.6771,-2.6846,7.7248;-2.1517,-.9584,7.0135;-3.2252,-.7553,6.9363;-2.8402,-2.6876,8.402;.758,-1.2199,10.8188;.7141,-1.8459,11.7296;1.4895,-.4088,11.0041;1.1408,-1.8475,9.9938;-.6157,-.6682,10.4509;-1.2972,-1.5043,10.242;-1.0642,-.1239,11.3005;-.5857,.2387,9.2275;.0125,-.2332,8.4274;-.0784,1.1976,9.4824;-1.9851,.5928,8.7157;-2.9764,.5232,9.438;-1.9595,1.3126,7.8581;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603746178992</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">0.007937194052 0.001910085180 0.029450091581 0.008701080913</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.017386277 -0.001528990 0.000157667 0.000203754 0.000497163 0.000665568 0.001130971 0.001435021 0.001566703 0.002154010 0.002834045 0.003224389 0.004041941 0.004443771 0.004801514 0.006892156 0.007564667 0.008101108 0.008459195 0.009564097 0.010233005 0.011859703 0.013730075 0.017581894 0.018229791 0.022460615 0.023778847 0.026964031 0.029170318 0.031434700 0.033020568 0.033627472 0.038789792 0.039351157 0.041807374 0.043948314 0.045177863 0.049224758 0.050616345 0.050982085 0.051882739 0.053260900 0.054620476 0.056027837 0.058800547 0.061863824 0.064511457 0.066113338 0.066321629 0.071877437 0.076310406 0.077316203 0.077677597 0.079156832 0.080856386 0.084658332 0.087120527 0.095161144 0.100564165 0.102072924 0.112826591 0.112890811 0.114843165 0.117874544 0.118533045 0.126598378 0.130486061 0.135392328 0.140223557 0.146665409 0.147327173 0.151977906 0.153965022 0.163688559 0.173955866 0.185077911 0.191570492 0.192501413 0.201132682 0.204224225 0.209767093 0.214133043 0.230352641 0.248292645 0.254691776 0.292381455 0.313811255 0.352296869 0.356582332 0.411531020 0.426855719 0.496472591 0.544150855 0.553021505 0.587771861 0.620487612 0.632805052 0.669985121 0.732372971 0.747887859 0.760203968 0.770993234 0.774751735 0.787293521 0.788332524 0.791711217 0.791991152 0.798806497 0.809390496 0.816454909 0.817469628 0.829667235 0.839603245 0.841326091 0.850078500 0.868348431 0.890219632 0.892721279 0.903297111 0.908053052 0.920100932 0.921785865 0.923198262 0.973478942 1.455844285 1.553253603</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">28</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.70945909" y3="-2.62477653" z3="11.2021736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.81231144" y3="-2.60615912" z3="11.84768061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.59790663" y3="-2.64051709" z3="11.86002951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.71189953" y3="-1.68779735" z3="10.61715739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.6843765" y3="-3.84030769" z3="10.27671812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.64890149" y3="-3.92150836" z3="9.74211523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.56373049" y3="-4.7726689" z3="10.86240722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.5737345" y3="-3.77277777" z3="9.23563961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.53744414" y3="-4.71240762" z3="8.64593286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58362242" y3="-3.66484205" z3="9.7151329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.79005292" y3="-2.14138346" z3="7.68011667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.25159026" y3="-0.42880423" z3="5.93391307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.22675554" y3="-0.26092974" z3="6.32780816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.61763587" y3="0.56538604" z3="5.60714648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.12714932" y3="-1.35398724" z3="4.71380394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.12305668" y3="-1.46898429" z3="4.23894877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.83576116" y3="-2.35227017" z3="5.08611799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.10938777" y3="-0.9083137" z3="3.65943204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.03431427" y3="-1.68634186" z3="2.87292244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.89295242" y3="-0.8512425" z3="4.1274375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.42236776" y3="0.43143804" z3="2.98838837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.41560219" y3="1.23727036" z3="3.746291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.45398435" y3="0.40186334" z3="2.58426765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55286084" y3="0.78646406" z3="1.86768167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.53610455" y3="0.02120467" z3="1.06687404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.30960338" y3="1.76319637" z3="1.40666724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.59115979" y3="0.84283835" z3="2.24940106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.68240733" y3="-2.68671613" z3="7.71473761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.1485797" y3="-0.93748081" z3="7.03061671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.22045136" y3="-0.74618055" z3="6.93977586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.84069116" y3="-2.68243546" z3="8.40097851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.75796955" y3="-1.22822615" z3="10.81735441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.71129836" y3="-1.85249087" z3="11.7295534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.49024726" y3="-0.41898067" z3="11.00139976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.14026312" y3="-1.8566035" z3="9.99398242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61327536" y3="-0.67235015" z3="10.44808101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.30065503" y3="-1.50657927" z3="10.24433751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.0596005" y3="-0.123812" z3="11.29705133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.58094582" y3="0.23240289" z3="9.22255772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.02768343" y3="-0.23078227" z3="8.42969408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.08670246" y3="1.19205383" z3="9.48163532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.97727132" y3="0.57042321" z3="8.6969369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.96966959" y3="0.50994916" z3="9.42644232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.94721053" y3="1.31355451" z3="7.85503286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7095,-2.6248,11.2022;-2.8123,-2.6062,11.8477;-4.5979,-2.6405,11.86;-3.7119,-1.6878,10.6172;-3.6844,-3.8403,10.2767;-4.6489,-3.9215,9.7421;-3.5637,-4.7727,10.8624;-2.5737,-3.7728,9.2356;-2.5374,-4.7124,8.6459;-1.5836,-3.6648,9.7151;-1.7901,-2.1414,7.6801;-1.2516,-.4288,5.9339;-.2268,-.2609,6.3278;-1.6176,.5654,5.6071;-1.1271,-1.354,4.7138;-2.1231,-1.469,4.2389;-.8358,-2.3523,5.0861;-.1094,-.9083,3.6594;-.0343,-1.6863,2.8729;.893,-.8512,4.1274;-.4224,.4314,2.9884;-.4156,1.2373,3.7463;-1.454,.4019,2.5843;.5529,.7865,1.8677;.5361,.0212,1.0669;.3096,1.7632,1.4067;1.5912,.8428,2.2494;-.6824,-2.6867,7.7147;-2.1486,-.9375,7.0306;-3.2205,-.7462,6.9398;-2.8407,-2.6824,8.401;.758,-1.2282,10.8174;.7113,-1.8525,11.7296;1.4902,-.419,11.0014;1.1403,-1.8566,9.994;-.6133,-.6724,10.4481;-1.3007,-1.5066,10.2443;-1.0596,-.1238,11.2971;-.5809,.2324,9.2226;.0277,-.2308,8.4297;-.0867,1.1921,9.4816;-1.9773,.5704,8.6969;-2.9697,.5099,9.4264;-1.9472,1.3136,7.855;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603814354364</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">0.004033343806 0.000842398602 0.029613863358 0.008705336803</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.018320097 -0.000811915 0.000155916 0.000220215 0.000496595 0.000665672 0.001150680 0.001456090 0.001579754 0.002192491 0.002923578 0.003234243 0.004056888 0.004452355 0.004799807 0.006922530 0.007598697 0.008167223 0.008565862 0.009601743 0.010220395 0.011865228 0.014096081 0.017534137 0.018240992 0.022482383 0.023808531 0.027026916 0.029420191 0.031426449 0.033079319 0.033648908 0.038854991 0.039468838 0.041810363 0.043988757 0.045178490 0.049224799 0.050609416 0.050965169 0.051893695 0.053103704 0.054636466 0.056257294 0.058802997 0.061874051 0.064503972 0.066251281 0.066321464 0.071863250 0.076326689 0.077364546 0.077681242 0.079141500 0.080855504 0.084669990 0.087099027 0.095134054 0.100564103 0.102077414 0.112839613 0.112899258 0.114842788 0.117875042 0.118525971 0.126589450 0.130465844 0.135396486 0.140505056 0.146726165 0.147312684 0.151980530 0.153960745 0.163665661 0.173955916 0.185095112 0.191550283 0.192873316 0.201122033 0.204309613 0.209704413 0.214202508 0.230442269 0.248477108 0.255081086 0.292433711 0.313897004 0.352545281 0.356668617 0.411634654 0.426971026 0.496651118 0.544164239 0.553188883 0.587775505 0.620342493 0.633730109 0.669928108 0.732757301 0.747919949 0.760518033 0.771268925 0.774796608 0.787304287 0.788474060 0.791962222 0.792111835 0.798817039 0.809513096 0.816718219 0.817784637 0.829684170 0.839603208 0.841333222 0.850107432 0.868429393 0.890298119 0.892755419 0.903297254 0.908070498 0.920097164 0.921784928 0.923218454 0.974798074 1.455908492 1.553371907</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">29</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.71422243" y3="-2.6221615" z3="11.19755649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.81947733" y3="-2.60383482" z3="11.84648004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.60497131" y3="-2.63679768" z3="11.85194409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.71383038" y3="-1.68570192" z3="10.61233185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.68678658" y3="-3.8378525" z3="10.2726571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.6501508" y3="-3.91988093" z3="9.73603341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.5668049" y3="-4.76952552" z3="10.85896075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.57428274" y3="-3.77018554" z3="9.23391862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.53655053" y3="-4.70968285" z3="8.64472983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58514523" y3="-3.66124529" z3="9.71522995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.78889983" y3="-2.13747977" z3="7.68062823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.25481601" y3="-0.41962798" z3="5.93478958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.63587192" y3="0.56725716" z3="5.60009801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.11425478" y3="-1.35679363" z3="4.72278422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.10703695" y3="-1.48649454" z3="4.24815775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.81049712" y3="-2.34798617" z3="5.10310334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.1004903" y3="-0.90377097" z3="3.66812138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.00932014" y3="-1.68856258" z3="2.88864324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.90159903" y3="-0.82318233" z3="4.14097206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.43081755" y3="0.42672024" z3="2.98784772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.42925616" y3="1.23209862" z3="3.73964619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.4610411" y3="0.38433459" z3="2.5883943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.53969828" y3="0.78651793" z3="1.86444486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.53053064" y3="0.01887437" z3="1.06997056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.28862727" y3="1.75600485" z3="1.39878334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.57497319" y3="0.854778" z3="2.24380623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.68180331" y3="-2.68168319" z3="7.71656042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.14707168" y3="-0.93326963" z3="7.03322993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.22072083" y3="-0.7404622" z3="6.94732613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.84041157" y3="-2.6806346" z3="8.39842287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.75525656" y3="-1.2374683" z3="10.81773574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.70590451" y3="-1.85809629" z3="11.73212744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.49452748" y3="-0.43258463" z3="10.99735326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.13234861" y3="-1.87211594" z3="9.99609859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61279391" y3="-0.67408166" z3="10.4480182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.30400885" y3="-1.50485786" z3="10.24843573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.05533431" y3="-0.11949533" z3="11.29464739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.57432107" y3="0.22444667" z3="9.21796075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.03159564" y3="-0.25275113" z3="8.4270625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.06771633" y3="1.18345702" z3="9.47047147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.97207873" y3="0.56950592" z3="8.69266891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.96399463" y3="0.51151748" z3="9.42256708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.93737969" y3="1.31345765" z3="7.85251397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7142,-2.6222,11.1976;-2.8195,-2.6038,11.8465;-4.605,-2.6368,11.8519;-3.7138,-1.6857,10.6123;-3.6868,-3.8379,10.2727;-4.6502,-3.9199,9.736;-3.5668,-4.7695,10.859;-2.5743,-3.7702,9.2339;-2.5366,-4.7097,8.6447;-1.5851,-3.6612,9.7152;-1.7889,-2.1375,7.6806;-1.2548,-.4196,5.9348;-.2313,-.2313,6.3291;-1.6359,.5673,5.6001;-1.1143,-1.3568,4.7228;-2.107,-1.4865,4.2482;-.8105,-2.348,5.1031;-.1005,-.9038,3.6681;-.0093,-1.6886,2.8886;.9016,-.8232,4.141;-.4308,.4267,2.9878;-.4293,1.2321,3.7396;-1.461,.3843,2.5884;.5397,.7865,1.8644;.5305,.0189,1.07;.2886,1.756,1.3988;1.575,.8548,2.2438;-.6818,-2.6817,7.7166;-2.1471,-.9333,7.0332;-3.2207,-.7405,6.9473;-2.8404,-2.6806,8.3984;.7553,-1.2375,10.8177;.7059,-1.8581,11.7321;1.4945,-.4326,10.9974;1.1323,-1.8721,9.9961;-.6128,-.6741,10.448;-1.304,-1.5049,10.2484;-1.0553,-.1195,11.2946;-.5743,.2244,9.218;.0316,-.2528,8.4271;-.0677,1.1835,9.4705;-1.9721,.5695,8.6927;-2.964,.5115,9.4226;-1.9374,1.3135,7.8525;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603803746993</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">0.003353390915 0.000772013916 0.036130676191 0.008702445557</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.018335202 -0.002375198 0.000144694 0.000213478 0.000498613 0.000667056 0.001153114 0.001476599 0.001662996 0.002269713 0.003095763 0.003226513 0.004117061 0.004482853 0.004801383 0.006996379 0.007594308 0.008160999 0.008742611 0.009673184 0.010260191 0.011867635 0.014080486 0.017706098 0.018310361 0.022759053 0.023801305 0.027034736 0.030322638 0.031452377 0.033109491 0.033661714 0.039117499 0.039842742 0.041809986 0.043996595 0.045178506 0.049246800 0.050722949 0.050994582 0.051896025 0.053235056 0.054645840 0.056243258 0.058802328 0.061877985 0.064504322 0.066224280 0.066322420 0.071875970 0.076338809 0.077426733 0.077697093 0.079176375 0.080855467 0.084677355 0.087126665 0.095288159 0.100568011 0.102076726 0.112837676 0.112906406 0.114843151 0.117879304 0.118532990 0.126590952 0.130524223 0.135405728 0.140615076 0.146744300 0.147323496 0.151983849 0.154001875 0.163665220 0.173957151 0.185171619 0.191568697 0.193102336 0.201240605 0.204356925 0.209893880 0.214194012 0.230351915 0.248422497 0.255266298 0.292589244 0.313950295 0.352730080 0.356739813 0.411638767 0.427043232 0.496646213 0.544163675 0.553193375 0.588097458 0.621202387 0.634330052 0.670195858 0.733018447 0.747971099 0.760603573 0.771527430 0.774906031 0.787306928 0.788474954 0.791962168 0.792207863 0.798895955 0.809549700 0.816789972 0.817895281 0.829685389 0.839604327 0.841353280 0.850171892 0.868465056 0.890361859 0.892757665 0.903312116 0.908160743 0.920198889 0.921857777 0.923231135 0.975130118 1.455918681 1.553454430</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">30</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.72069906" y3="-2.61953828" z3="11.19317026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.82859533" y3="-2.60048681" z3="11.84559884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.61424561" y3="-2.63377424" z3="11.84397289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.71794904" y3="-1.68322459" z3="10.60719172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.68938386" y3="-3.83643237" z3="10.26965432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65111496" y3="-3.92013566" z3="9.73042271">
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                        </atom>
                        <atom elementType="H" id="a7" x3="-3.56964732" y3="-4.76759313" z3="10.85704323">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-2.57431684" y3="-3.76773268" z3="9.23362447">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-2.53292036" y3="-4.70719867" z3="8.64410696">
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                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58652149" y3="-3.6564568" z3="9.71711433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        </atom>
                        <atom elementType="C" id="a15" x3="-1.10064933" y3="-1.35515097" z3="4.73206151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.0904555" y3="-1.49814719" z3="4.25508554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.78842544" y3="-2.34039008" z3="5.11646679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.08956101" y3="-0.89783693" z3="3.67660707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.00662886" y3="-1.6809955" z3="2.90219787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.90732329" y3="-0.81063884" z3="4.14339551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.43896988" y3="0.42173393" z3="2.98340237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                        <atom elementType="H" id="a22" x3="-0.46538684" y3="1.24562734" z3="3.72759038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.53703171" y3="0.00998304" z3="1.07284169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.26113856" y3="1.7494966" z3="1.38486495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.56474575" y3="0.87836507" z3="2.24451378">
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                        </atom>
                        <atom elementType="O" id="a28" x3="-0.68272508" y3="-2.68024508" z3="7.71477556">
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="-3.21924617" y3="-0.73584259" z3="6.94893061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.84101107" y3="-2.6779947" z3="8.39753769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.75436041" y3="-1.24933176" z3="10.81900559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.70092553" y3="-1.8671945" z3="11.7352442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.50003296" y3="-0.44981634" z3="10.99586131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.12503775" y3="-1.88931834" z3="9.99845434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.60970447" y3="-0.67529602" z3="10.44889166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.30973322" y3="-1.50083215" z3="10.25272043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.04688826" y3="-0.11487361" z3="11.29459492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.56756639" y3="0.22002321" z3="9.21678188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.03703927" y3="-0.25716133" z3="8.42802125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.0624999" y3="1.17667931" z3="9.46879362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.96425929" y3="0.56785048" z3="8.68968866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.95586044" y3="0.51831835" z3="9.42312373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.92553187" y3="1.31634886" z3="7.85313466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7207,-2.6195,11.1932;-2.8286,-2.6005,11.8456;-4.6142,-2.6338,11.844;-3.7179,-1.6832,10.6072;-3.6894,-3.8364,10.2697;-4.6511,-3.9201,9.7304;-3.5696,-4.7676,10.857;-2.5743,-3.7677,9.2336;-2.5329,-4.7072,8.6441;-1.5865,-3.6565,9.7171;-1.7896,-2.1346,7.6815;-1.2526,-.4163,5.9388;-.2357,-.2258,6.3347;-1.6344,.565,5.6;-1.1006,-1.3552,4.7321;-2.0905,-1.4981,4.2551;-.7884,-2.3404,5.1165;-.0896,-.8978,3.6766;.0066,-1.681,2.9022;.9073,-.8106,4.1434;-.439,.4217,2.9834;-.4654,1.2456,3.7276;-1.4701,.349,2.5718;.5299,.7874,1.8611;.537,.01,1.0728;.2611,1.7495,1.3849;1.5647,.8784,2.2445;-.6827,-2.6802,7.7148;-2.1463,-.9261,7.0381;-3.2192,-.7358,6.9489;-2.841,-2.678,8.3975;.7544,-1.2493,10.819;.7009,-1.8672,11.7352;1.5,-.4498,10.9959;1.125,-1.8893,9.9985;-.6097,-.6753,10.4489;-1.3097,-1.5008,10.2527;-1.0469,-.1149,11.2946;-.5676,.22,9.2168;.037,-.2572,8.428;-.0625,1.1767,9.4688;-1.9643,.5679,8.6897;-2.9559,.5183,9.4231;-1.9255,1.3163,7.8531;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603743595565</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">0.006410905302 0.001471469954 0.042580870955 0.008703115970</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.018328267 -0.006030557 0.000143887 0.000213186 0.000546092 0.000667998 0.001163710 0.001479759 0.001657916 0.002258673 0.003069827 0.003244925 0.004100518 0.004476594 0.004807549 0.006983376 0.007655350 0.008221210 0.008795006 0.009657281 0.010275369 0.011867099 0.014096301 0.017736442 0.018383847 0.023551884 0.023999448 0.027095161 0.031403165 0.032643985 0.033151164 0.033676772 0.039220024 0.041801118 0.043563213 0.044126428 0.045178633 0.049287442 0.050860387 0.051093311 0.051896782 0.053535305 0.054658939 0.056236486 0.058803917 0.061892224 0.064505630 0.066209393 0.066325903 0.072031732 0.076334572 0.077463327 0.077699636 0.079355061 0.080854695 0.084674036 0.087120233 0.095636325 0.100572768 0.102077945 0.112835484 0.112909547 0.114843061 0.117884321 0.118617835 0.126592620 0.130566258 0.135554769 0.140607431 0.146748191 0.147386567 0.151981543 0.154070028 0.163713222 0.173958567 0.185280879 0.191567259 0.193305430 0.201487669 0.204501956 0.210569858 0.214343661 0.230290553 0.248399579 0.255270273 0.292824243 0.314112502 0.353306774 0.356913501 0.411677690 0.427147778 0.496643244 0.544174295 0.553283529 0.590524382 0.623841691 0.634906777 0.671021891 0.733388028 0.747996845 0.760867224 0.772493317 0.775595954 0.787307040 0.788496608 0.791977790 0.792571149 0.799520919 0.809545087 0.816977939 0.818596470 0.829714731 0.839604897 0.841359517 0.850768359 0.868489881 0.890385732 0.892781273 0.903523363 0.908569675 0.920259172 0.921887490 0.923261860 0.975420084 1.455955061 1.553488116</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">31</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.72867688" y3="-2.61639151" z3="11.18969988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.83910683" y3="-2.59631494" z3="11.8454563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.62467116" y3="-2.62997571" z3="11.83710411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.72368104" y3="-1.68084597" z3="10.60247239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69322691" y3="-3.83447033" z3="10.26779803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65337276" y3="-3.92036531" z3="9.72612743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.57367012" y3="-4.76484403" z3="10.85664779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.57532726" y3="-3.76523676" z3="9.234852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.53098156" y3="-4.70479169" z3="8.64603443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58923162" y3="-3.65243162" z3="9.7214143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.78748192" y3="-2.13450094" z3="7.68279009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.24865211" y3="-0.4144331" z3="5.93978881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.23004409" y3="-0.20829032" z3="6.33785238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.63968661" y3="0.56378094" z3="5.59418042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.09147662" y3="-1.35716149" z3="4.73754614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.08130896" y3="-1.51503694" z3="4.26502991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.76425345" y3="-2.33718127" z3="5.1301599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.08983318" y3="-0.89186246" z3="3.67634586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.03360901" y3="-1.69427363" z3="2.91078471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.9113983" y3="-0.76805797" z3="4.15645201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.45547895" y3="0.41748428" z3="2.97221572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.48158381" y3="1.22736324" z3="3.71300183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.47610948" y3="0.34542586" z3="2.56727247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.51723565" y3="0.78896691" z3="1.8542357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.54446926" y3="0.00638008" z3="1.07068094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.23795699" y3="1.74290195" z3="1.3707539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.54705496" y3="0.89809997" z3="2.24588254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.68240075" y3="-2.68296459" z3="7.71566612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.14049839" y3="-0.92378554" z3="7.04141332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.21369177" y3="-0.73262547" z3="6.95044337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.84047936" y3="-2.67616293" z3="8.39734312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.75294357" y3="-1.26138184" z3="10.81834422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.69677832" y3="-1.87745822" z3="11.73551211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.5054321" y3="-0.46787325" z3="10.9931692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.11694726" y3="-1.90536046" z3="9.99796515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.60760824" y3="-0.67721601" z3="10.4505289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.31332338" y3="-1.49723603" z3="10.25581361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.0379836" y3="-0.1137161" z3="11.29757212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.56270833" y3="0.21887423" z3="9.21894574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.04355467" y3="-0.25775961" z3="8.43117499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.05722416" y3="1.17504924" z3="9.47323759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.95775589" y3="0.56749289" z3="8.68825042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.94939919" y3="0.52036993" z3="9.42134668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.91481346" y3="1.31720385" z3="7.85306619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7287,-2.6164,11.1897;-2.8391,-2.5963,11.8455;-4.6247,-2.63,11.8371;-3.7237,-1.6808,10.6025;-3.6932,-3.8345,10.2678;-4.6534,-3.9204,9.7261;-3.5737,-4.7648,10.8566;-2.5753,-3.7652,9.2349;-2.531,-4.7048,8.646;-1.5892,-3.6524,9.7214;-1.7875,-2.1345,7.6828;-1.2487,-.4144,5.9398;-.23,-.2083,6.3379;-1.6397,.5638,5.5942;-1.0915,-1.3572,4.7375;-2.0813,-1.515,4.265;-.7643,-2.3372,5.1302;-.0898,-.8919,3.6763;.0336,-1.6943,2.9108;.9114,-.7681,4.1565;-.4555,.4175,2.9722;-.4816,1.2274,3.713;-1.4761,.3454,2.5673;.5172,.789,1.8542;.5445,.0064,1.0707;.238,1.7429,1.3708;1.5471,.8981,2.2459;-.6824,-2.683,7.7157;-2.1405,-.9238,7.0414;-3.2137,-.7326,6.9504;-2.8405,-2.6762,8.3973;.7529,-1.2614,10.8183;.6968,-1.8775,11.7355;1.5054,-.4679,10.9932;1.1169,-1.9054,9.998;-.6076,-.6772,10.4505;-1.3133,-1.4972,10.2558;-1.038,-.1137,11.2976;-.5627,.2189,9.2189;.0436,-.2578,8.4312;-.0572,1.175,9.4732;-1.9578,.5675,8.6883;-2.9494,.5204,9.4213;-1.9148,1.3172,7.8531;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603655809856</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">0.011164542995 0.002125032478 0.039676351605 0.008703451717</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.018322844 -0.008751835 0.000161296 0.000221968 0.000542701 0.000668234 0.001180588 0.001480177 0.001658248 0.002259518 0.003069904 0.003243974 0.004169658 0.004485156 0.004817833 0.007014027 0.007680435 0.008256579 0.008877469 0.010114124 0.010289777 0.011871979 0.014104946 0.017805314 0.018379263 0.023627946 0.024395998 0.027230743 0.031467481 0.033119437 0.033644507 0.033964126 0.039219396 0.041799285 0.043946407 0.045178444 0.048933635 0.050548333 0.050953696 0.051709049 0.052367953 0.054589841 0.055834043 0.057396238 0.058805678 0.061911700 0.064559141 0.066205564 0.066324715 0.072393370 0.076332978 0.077466455 0.077699374 0.079371057 0.080857063 0.084693805 0.087312693 0.096560993 0.100586595 0.102084657 0.112835965 0.112908816 0.114843070 0.117886770 0.118828043 0.126608299 0.130635439 0.136132363 0.140613372 0.146816755 0.148008801 0.151985128 0.154235249 0.164041400 0.173959567 0.185497854 0.191694576 0.193329357 0.201587674 0.204565901 0.210708947 0.214375664 0.230238172 0.248427662 0.255269754 0.292799310 0.314095893 0.353629218 0.356906113 0.411778643 0.427356811 0.496692282 0.544186858 0.554294571 0.599199506 0.631733613 0.635381767 0.672825770 0.735409005 0.748012862 0.761484013 0.773430341 0.776977925 0.787307198 0.788561165 0.792006322 0.793072504 0.800919495 0.809783055 0.817068762 0.819161540 0.829753371 0.839604934 0.841371573 0.853187114 0.868558240 0.890385442 0.892820315 0.903663050 0.908905727 0.920340356 0.921911169 0.923261410 0.975479344 1.455978327 1.553487361</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">32</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.73763405" y3="-2.61298132" z3="11.18572344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.85104565" y3="-2.59144581" z3="11.84552844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.63655469" y3="-2.62647258" z3="11.82916426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.73058402" y3="-1.67817418" z3="10.5973998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69700145" y3="-3.83201078" z3="10.26522596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65514672" y3="-3.9203365" z3="9.72032625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.57806917" y3="-4.76138928" z3="10.85570255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.57520776" y3="-3.76270007" z3="9.2364321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.52840122" y3="-4.70259364" z3="8.648714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.59128145" y3="-3.64917405" z3="9.72723395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.78226408" y3="-2.13296715" z3="7.68491155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.24521441" y3="-0.40722967" z3="5.94267478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.22846075" y3="-0.18868202" z3="6.33880285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.64744872" y3="0.56541757" z3="5.5907733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.0740696" y3="-1.35839342" z3="4.74586428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.06267723" y3="-1.53256268" z3="4.27348799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.73618395" y3="-2.33152187" z3="5.14114054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.0758399" y3="-0.88713048" z3="3.68364561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.04281901" y3="-1.67628836" z3="2.92229816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.91501374" y3="-0.76372754" z3="4.15008161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.45777078" y3="0.41156684" z3="2.97055248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.50922823" y3="1.2414564" z3="3.70403938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.48545764" y3="0.30574951" z3="2.5545619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.50662652" y3="0.79084383" z3="1.84864328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.53826285" y3="0.00988649" z3="1.07036464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.21862424" y3="1.73813438" z3="1.35930666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.53224581" y3="0.91061146" z3="2.23612105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.6781748" y3="-2.68268461" z3="7.71892346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.13431307" y3="-0.92054954" z3="7.04518367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.20796487" y3="-0.73030076" z3="6.95498682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.83718235" y3="-2.67451161" z3="8.39690262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.74987954" y3="-1.27315158" z3="10.81749238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.69187951" y3="-1.88778416" z3="11.73533922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.50903512" y3="-0.48552904" z3="10.98920364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.10619146" y3="-1.92035577" z3="9.99630821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.60708363" y3="-0.67922952" z3="10.4535829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.31894145" y3="-1.49391889" z3="10.26003023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.03143324" y3="-0.11371492" z3="11.3020343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.55760085" y3="0.21690846" z3="9.22182961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.04913066" y3="-0.26435567" z3="8.43522594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.04726538" y3="1.1725304" z3="9.47603962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.95186242" y3="0.56766443" z3="8.68796794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.94526699" y3="0.52248814" z3="9.4192029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.90543973" y3="1.31799687" z3="7.85339857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7376,-2.613,11.1857;-2.851,-2.5914,11.8455;-4.6366,-2.6265,11.8292;-3.7306,-1.6782,10.5974;-3.697,-3.832,10.2652;-4.6551,-3.9203,9.7203;-3.5781,-4.7614,10.8557;-2.5752,-3.7627,9.2364;-2.5284,-4.7026,8.6487;-1.5913,-3.6492,9.7272;-1.7823,-2.133,7.6849;-1.2452,-.4072,5.9427;-.2285,-.1887,6.3388;-1.6474,.5654,5.5908;-1.0741,-1.3584,4.7459;-2.0627,-1.5326,4.2735;-.7362,-2.3315,5.1411;-.0758,-.8871,3.6836;.0428,-1.6763,2.9223;.915,-.7637,4.1501;-.4578,.4116,2.9706;-.5092,1.2415,3.704;-1.4855,.3057,2.5546;.5066,.7908,1.8486;.5383,.0099,1.0704;.2186,1.7381,1.3593;1.5322,.9106,2.2361;-.6782,-2.6827,7.7189;-2.1343,-.9205,7.0452;-3.208,-.7303,6.955;-2.8372,-2.6745,8.3969;.7499,-1.2732,10.8175;.6919,-1.8878,11.7353;1.509,-.4855,10.9892;1.1062,-1.9204,9.9963;-.6071,-.6792,10.4536;-1.3189,-1.4939,10.26;-1.0314,-.1137,11.302;-.5576,.2169,9.2218;.0491,-.2644,8.4352;-.0473,1.1725,9.476;-1.9519,.5677,8.688;-2.9453,.5225,9.4192;-1.9054,1.318,7.8534;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603707430538</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">0.009244666786 0.001739752044 0.034685259212 0.008702606426</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.018343228 -0.005425848 0.000160507 0.000226249 0.000542903 0.000672231 0.001199851 0.001480599 0.001658721 0.002282835 0.003076474 0.003278171 0.004264005 0.004485274 0.004827412 0.007016260 0.007682059 0.008256627 0.009207673 0.010252547 0.011313086 0.011879507 0.014125888 0.018097797 0.018400421 0.023634621 0.024387694 0.027293094 0.031592169 0.033129139 0.033654650 0.034118582 0.039240788 0.041803247 0.043945529 0.045178431 0.049052137 0.050816424 0.051003366 0.051765447 0.053009178 0.054655875 0.056176339 0.058792250 0.061614005 0.062141867 0.064705822 0.066195275 0.066324623 0.072454693 0.076337548 0.077471181 0.077699538 0.079441340 0.080867670 0.084697180 0.087914657 0.097470506 0.100599337 0.102083241 0.112870486 0.112965760 0.114844008 0.117901267 0.118894181 0.126637942 0.130698273 0.136602359 0.140877906 0.146817510 0.148947252 0.152036086 0.154304734 0.164345733 0.173959728 0.185517956 0.191787206 0.193338320 0.201590448 0.204561161 0.210698353 0.214497850 0.230155451 0.248414338 0.255292405 0.293135634 0.314205715 0.353659043 0.356929454 0.411869210 0.427453312 0.496816283 0.544186461 0.555594421 0.605593709 0.634931016 0.640634648 0.674299856 0.739719933 0.748085883 0.762889904 0.774203707 0.778209002 0.787308613 0.788642212 0.792028457 0.793440767 0.802205316 0.810213951 0.817083568 0.820110646 0.829818243 0.839605808 0.841377808 0.855393117 0.868678383 0.890383365 0.892835879 0.903710000 0.908917346 0.920353739 0.921924943 0.923266339 0.975491638 1.455984299 1.553523704</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">33</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.74573134" y3="-2.60817297" z3="11.18236716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.86210297" y3="-2.58530092" z3="11.84605634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.64744312" y3="-2.62120099" z3="11.82184869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.73655991" y3="-1.67404628" z3="10.5930111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.70082407" y3="-3.82836755" z3="10.26376816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65636444" y3="-3.91726485" z3="9.71448273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.58480513" y3="-4.75672545" z3="10.8561894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.57465322" y3="-3.76065044" z3="9.23971997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.52578091" y3="-4.70130169" z3="8.65320653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.59271862" y3="-3.64701374" z3="9.73445476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.77719704" y3="-2.13154699" z3="7.68830287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.23900393" y3="-0.40881062" z3="5.9437638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.22723401" y3="-0.19422592" z3="6.34057128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.63681003" y3="0.56137825" z3="5.59452817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.06352447" y3="-1.35778246" z3="4.7480562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.0481613" y3="-1.5361035" z3="4.27827595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.71930223" y3="-2.32649092" z3="5.14578704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.07108386" y3="-0.88279469" z3="3.68313052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.06931311" y3="-1.6854" z3="2.92699113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.92380433" y3="-0.73220814" z3="4.15670255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.47179367" y3="0.40641188" z3="2.96100166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.53165079" y3="1.23426049" z3="3.68956659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.49145873" y3="0.29145254" z3="2.54901405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.49235822" y3="0.79444824" z3="1.84148728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.5473548" y3="-0.00052113" z3="1.06922972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.18393898" y3="1.73417224" z3="1.34239485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.51954995" y3="0.94507896" z3="2.23616623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.67230088" y3="-2.67956889" z3="7.72693243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.1296379" y3="-0.92136101" z3="7.04517499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.20317308" y3="-0.73166487" z3="6.95576921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.8336505" y3="-2.67329212" z3="8.39813911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.74731088" y3="-1.28525541" z3="10.81593347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.68851644" y3="-1.90022457" z3="11.73350854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.51277788" y3="-0.50319911" z3="10.98494206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.09488303" y3="-1.93411381" z3="9.99236798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.60642431" y3="-0.68105904" z3="10.45713645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.32639134" y3="-1.4902216" z3="10.26600994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.02446656" y3="-0.11230792" z3="11.3069056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.55312189" y3="0.21422202" z3="9.22488168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.05296977" y3="-0.26767843" z3="8.43894109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.04257941" y3="1.16852066" z3="9.4789273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.94625789" y3="0.56937658" z3="8.69061743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.94078458" y3="0.52746898" z3="9.42087644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.89814701" y3="1.31847251" z3="7.85523439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7457,-2.6082,11.1824;-2.8621,-2.5853,11.8461;-4.6474,-2.6212,11.8218;-3.7366,-1.674,10.593;-3.7008,-3.8284,10.2638;-4.6564,-3.9173,9.7145;-3.5848,-4.7567,10.8562;-2.5747,-3.7607,9.2397;-2.5258,-4.7013,8.6532;-1.5927,-3.647,9.7345;-1.7772,-2.1315,7.6883;-1.239,-.4088,5.9438;-.2272,-.1942,6.3406;-1.6368,.5614,5.5945;-1.0635,-1.3578,4.7481;-2.0482,-1.5361,4.2783;-.7193,-2.3265,5.1458;-.0711,-.8828,3.6831;.0693,-1.6854,2.927;.9238,-.7322,4.1567;-.4718,.4064,2.961;-.5317,1.2343,3.6896;-1.4915,.2915,2.549;.4924,.7944,1.8415;.5474,-.0005,1.0692;.1839,1.7342,1.3424;1.5195,.9451,2.2362;-.6723,-2.6796,7.7269;-2.1296,-.9214,7.0452;-3.2032,-.7317,6.9558;-2.8337,-2.6733,8.3981;.7473,-1.2853,10.8159;.6885,-1.9002,11.7335;1.5128,-.5032,10.9849;1.0949,-1.9341,9.9924;-.6064,-.6811,10.4571;-1.3264,-1.4902,10.266;-1.0245,-.1123,11.3069;-.5531,.2142,9.2249;.053,-.2677,8.4389;-.0426,1.1685,9.4789;-1.9463,.5694,8.6906;-2.9408,.5275,9.4209;-1.8981,1.3185,7.8552;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603744603605</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">0.005791849868 0.001270798086 0.032828181520 0.008705317351</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.018412263 -0.003674085 0.000163082 0.000220802 0.000555600 0.000674019 0.001237987 0.001480867 0.001659515 0.002276954 0.003075086 0.003319289 0.004341728 0.004484686 0.004833244 0.007049796 0.007681882 0.008258257 0.009481351 0.010252854 0.011861922 0.012728443 0.014650429 0.018351146 0.018550383 0.023646710 0.024394248 0.027305506 0.031740055 0.033129437 0.033654506 0.034164639 0.039292704 0.041802919 0.043952331 0.045180393 0.049045390 0.050840579 0.051031426 0.051767343 0.053128768 0.054659777 0.056197948 0.058791624 0.061880858 0.062882032 0.064784205 0.066239542 0.066331524 0.072525828 0.076333606 0.077482488 0.077699102 0.079685899 0.080867830 0.084696186 0.088269007 0.098009690 0.100609307 0.102088902 0.112901053 0.113132626 0.114843820 0.117908306 0.118890797 0.126647869 0.130818718 0.136734906 0.141894877 0.146822929 0.149197536 0.152074012 0.154370630 0.164441220 0.173959750 0.185543429 0.191781793 0.193335529 0.201646200 0.204607489 0.210906362 0.215024185 0.230107076 0.248508139 0.255264937 0.294160625 0.315040331 0.355151778 0.357437132 0.411895524 0.427459888 0.496827876 0.544189425 0.556362540 0.607811537 0.635003267 0.643287344 0.674574953 0.743434237 0.748257994 0.764692564 0.775246913 0.778192476 0.787309161 0.788656129 0.792029433 0.793518216 0.802200045 0.810349069 0.817102792 0.820110251 0.829819026 0.839605838 0.841386481 0.855373175 0.868763211 0.890381026 0.892871978 0.903952908 0.909606590 0.920381704 0.921934081 0.923272655 0.975492298 1.456038935 1.553531320</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">34</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.75556665" y3="-2.60277781" z3="11.17831682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.87560595" y3="-2.57827645" z3="11.84681014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.66084513" y3="-2.61565852" z3="11.81281688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.74370596" y3="-1.66942998" z3="10.58773382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.70474615" y3="-3.82435637" z3="10.26168465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.6568828" y3="-3.91391746" z3="9.70656294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.59231906" y3="-4.75204717" z3="10.8559831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.57253553" y3="-3.75740255" z3="9.24394979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.51903816" y3="-4.69907759" z3="8.65900901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.5933207" y3="-3.64171708" z3="9.74389948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.77038568" y3="-2.13161987" z3="7.69149997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.22979238" y3="-0.4088175" z3="5.94643615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.21653337" y3="-0.17932316" z3="6.34765657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.63815774" y3="0.55933791" z3="5.58989693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.04633425" y3="-1.35988529" z3="4.75377334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.03418652" y3="-1.55834095" z3="4.28509062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.68647405" y3="-2.32467773" z3="5.156215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.062233" y3="-0.87546613" z3="3.68405121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.08318319" y3="-1.67764408" z3="2.93314219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.92857762" y3="-0.71446497" z3="4.15209436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.47972302" y3="0.40439931" z3="2.9555497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.55175083" y3="1.23339163" z3="3.6801098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.49874148" y3="0.27052488" z3="2.54234953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.47820841" y3="0.79820295" z3="1.83274002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.53234148" y3="0.01224084" z3="1.06203713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.16808756" y3="1.73240722" z3="1.33612062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.49770973" y3="0.94599815" z3="2.21918793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.66542278" y3="-2.68020918" z3="7.7331526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.12123672" y3="-0.9221196" z3="7.0464113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.19398934" y3="-0.73268012" z3="6.95354505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.8287426" y3="-2.6715115" z3="8.39969354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.74316264" y3="-1.29980018" z3="10.81483908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.68133044" y3="-1.91579919" z3="11.73192551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.51666323" y3="-0.52482177" z3="10.98218342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.08177337" y3="-1.95103549" z3="9.98950585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.60665104" y3="-0.68265576" z3="10.46084177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.33324674" y3="-1.48551817" z3="10.27050652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.01719084" y3="-0.11186831" z3="11.3131752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.5505368" y3="0.21486187" z3="9.23030371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.05856842" y3="-0.26259786" z3="8.44561385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.04363958" y3="1.16858459" z3="9.48822123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.9409176" y3="0.5693667" z3="8.69193825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.93705923" y3="0.526998" z3="9.41940975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.8904562" y3="1.31859105" z3="7.85638853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7556,-2.6028,11.1783;-2.8756,-2.5783,11.8468;-4.6608,-2.6157,11.8128;-3.7437,-1.6694,10.5877;-3.7047,-3.8244,10.2617;-4.6569,-3.9139,9.7066;-3.5923,-4.752,10.856;-2.5725,-3.7574,9.2439;-2.519,-4.6991,8.659;-1.5933,-3.6417,9.7439;-1.7704,-2.1316,7.6915;-1.2298,-.4088,5.9464;-.2165,-.1793,6.3477;-1.6382,.5593,5.5899;-1.0463,-1.3599,4.7538;-2.0342,-1.5583,4.2851;-.6865,-2.3247,5.1562;-.0622,-.8755,3.6841;.0832,-1.6776,2.9331;.9286,-.7145,4.1521;-.4797,.4044,2.9555;-.5518,1.2334,3.6801;-1.4987,.2705,2.5423;.4782,.7982,1.8327;.5323,.0122,1.062;.1681,1.7324,1.3361;1.4977,.946,2.2192;-.6654,-2.6802,7.7332;-2.1212,-.9221,7.0464;-3.194,-.7327,6.9535;-2.8287,-2.6715,8.3997;.7432,-1.2998,10.8148;.6813,-1.9158,11.7319;1.5167,-.5248,10.9822;1.0818,-1.951,9.9895;-.6067,-.6827,10.4608;-1.3332,-1.4855,10.2705;-1.0172,-.1119,11.3132;-.5505,.2149,9.2303;.0586,-.2626,8.4456;-.0436,1.1686,9.4882;-1.9409,.5694,8.6919;-2.9371,.527,9.4194;-1.8905,1.3186,7.8564;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603742544263</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">0.004459722844 0.001138084109 0.038774972990 0.008703677913</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.018459719 -0.003336972 0.000136800 0.000221494 0.000551176 0.000674616 0.001245918 0.001485011 0.001668133 0.002297202 0.003075873 0.003322118 0.004374995 0.004486232 0.004842242 0.007047122 0.007702206 0.008270109 0.009656958 0.010282339 0.011862151 0.013192131 0.016695052 0.018375704 0.019247004 0.023656267 0.024449150 0.027304799 0.031802545 0.033139657 0.033664401 0.034165381 0.039336337 0.041817935 0.043950645 0.045185309 0.049145573 0.050839367 0.051024042 0.051790005 0.053115325 0.054663647 0.056196883 0.058790950 0.061879953 0.062848368 0.064778308 0.066281600 0.066377288 0.072611136 0.076331873 0.077484841 0.077699839 0.079812700 0.080868214 0.084701395 0.088268047 0.098128320 0.100612929 0.102093502 0.112921417 0.113573826 0.114843659 0.117911127 0.118938984 0.126650396 0.130899884 0.136769225 0.142903170 0.146872268 0.149243138 0.152136790 0.154370699 0.164444224 0.173959691 0.185873166 0.192046109 0.193342509 0.201761311 0.204627147 0.211159791 0.215344725 0.230074992 0.248552908 0.255264979 0.294723058 0.315710599 0.356269062 0.358874644 0.412104408 0.427743106 0.496946740 0.544230730 0.557053618 0.608614763 0.635159103 0.644010767 0.674632580 0.745168129 0.748302897 0.765615980 0.775971736 0.779488321 0.787310032 0.788659473 0.792033837 0.793527766 0.802303038 0.810343002 0.817168845 0.820341378 0.829825707 0.839605833 0.841389155 0.856150822 0.868767896 0.890378732 0.892924500 0.904187200 0.910830943 0.920405902 0.921942580 0.923284436 0.975553846 1.456057619 1.553542032</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">35</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.76443398" y3="-2.59478352" z3="11.17354248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.88883743" y3="-2.5698507" z3="11.8478752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.67379109" y3="-2.60526839" z3="11.80211906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.74766298" y3="-1.66283966" z3="10.58104332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.70892609" y3="-3.81831448" z3="10.25984551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65787085" y3="-3.90839539" z3="9.69931249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.6007388" y3="-4.74479693" z3="10.85684916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.57081794" y3="-3.7546769" z3="9.24851664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.51362071" y3="-4.69830386" z3="8.66778691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.59464782" y3="-3.63675927" z3="9.75405998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.76137019" y3="-2.13447117" z3="7.69356684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.21652663" y3="-0.40847305" z3="5.95059718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.20603825" y3="-0.18337181" z3="6.35020967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.62081139" y3="0.5582709" z3="5.59606498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.03279589" y3="-1.36102642" z3="4.75860081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.01738374" y3="-1.55680613" z3="4.29699193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.672027" y3="-2.32251663" z3="5.15871647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.05656104" y3="-0.87287773" z3="3.68410779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.09289426" y3="-1.67431979" z3="2.93529172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.93499004" y3="-0.69880077" z3="4.148142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.4895298" y3="0.39884013" z3="2.95146666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.57498798" y3="1.23345128" z3="3.67179108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.50678337" y3="0.24833521" z3="2.53810337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.46258731" y3="0.80176013" z3="1.82715273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.53630774" y3="0.00401444" z3="1.06120395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.12931259" y3="1.72920119" z3="1.3207465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.48622719" y3="0.98275881" z3="2.21937738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.65827905" y3="-2.68594193" z3="7.73761038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.1089355" y3="-0.92326365" z3="7.04939185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.18269998" y3="-0.73332026" z3="6.95496969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.82274958" y3="-2.67222893" z3="8.39881977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.73899505" y3="-1.31034911" z3="10.81296947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.67609073" y3="-1.92742856" z3="11.7289956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.5168469" y3="-0.54051454" z3="10.97983897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.07170781" y3="-1.96171206" z3="9.98562191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.60757504" y3="-0.68582847" z3="10.46301819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.33778316" y3="-1.48402809" z3="10.2716373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.01370427" y3="-0.11621057" z3="11.31746637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.54863355" y3="0.21421868" z3="9.23413331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.06397736" y3="-0.26570072" z3="8.45042249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.03879228" y3="1.16931551" z3="9.49418203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.93900343" y3="0.56629593" z3="8.69058612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.93758603" y3="0.52038868" z3="9.41395619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.88639391" y3="1.3157159" z3="7.85567136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7644,-2.5948,11.1735;-2.8888,-2.5699,11.8479;-4.6738,-2.6053,11.8021;-3.7477,-1.6628,10.581;-3.7089,-3.8183,10.2598;-4.6579,-3.9084,9.6993;-3.6007,-4.7448,10.8568;-2.5708,-3.7547,9.2485;-2.5136,-4.6983,8.6678;-1.5946,-3.6368,9.7541;-1.7614,-2.1345,7.6936;-1.2165,-.4085,5.9506;-.206,-.1834,6.3502;-1.6208,.5583,5.5961;-1.0328,-1.361,4.7586;-2.0174,-1.5568,4.297;-.672,-2.3225,5.1587;-.0566,-.8729,3.6841;.0929,-1.6743,2.9353;.935,-.6988,4.1481;-.4895,.3988,2.9515;-.575,1.2335,3.6718;-1.5068,.2483,2.5381;.4626,.8018,1.8272;.5363,.004,1.0612;.1293,1.7292,1.3207;1.4862,.9828,2.2194;-.6583,-2.6859,7.7376;-2.1089,-.9233,7.0494;-3.1827,-.7333,6.955;-2.8227,-2.6722,8.3988;.739,-1.3103,10.813;.6761,-1.9274,11.729;1.5168,-.5405,10.9798;1.0717,-1.9617,9.9856;-.6076,-.6858,10.463;-1.3378,-1.484,10.2716;-1.0137,-.1162,11.3175;-.5486,.2142,9.2341;.064,-.2657,8.4504;-.0388,1.1693,9.4942;-1.939,.5663,8.6906;-2.9376,.5204,9.414;-1.8864,1.3157,7.8557;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603742945344</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">0.005840957070 0.001159802917 0.026674366828 0.008701753613</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.018852412 -0.002403706 0.000128359 0.000221354 0.000558362 0.000679294 0.001250721 0.001490332 0.001684957 0.002297121 0.003077090 0.003322103 0.004373067 0.004487036 0.004845027 0.007050730 0.007709388 0.008290770 0.009731837 0.010367788 0.011862130 0.013155249 0.017680035 0.018380135 0.020243814 0.023654144 0.024475305 0.027338281 0.031794010 0.033183196 0.033678316 0.034168405 0.039340095 0.041858703 0.043985812 0.045190102 0.049462844 0.050851394 0.051038533 0.051841309 0.053133091 0.054664007 0.056233031 0.058788816 0.061888548 0.062954131 0.064857158 0.066289098 0.066455353 0.072633242 0.076333683 0.077485210 0.077700482 0.079798683 0.080868381 0.084712909 0.088317775 0.098209201 0.100633132 0.102097297 0.112928080 0.114018687 0.114844140 0.117936585 0.118997131 0.126650153 0.130931885 0.136766826 0.143388160 0.146892096 0.149240795 0.152142854 0.154395033 0.164451444 0.173959628 0.186067710 0.192407512 0.193449528 0.201917406 0.204626028 0.211570053 0.215581709 0.230116554 0.248567427 0.255262964 0.294969320 0.316146993 0.356386544 0.360769047 0.412375346 0.428260475 0.497108335 0.544307402 0.557329908 0.608809135 0.635766552 0.644177749 0.674632871 0.745780132 0.748302146 0.766001383 0.776042385 0.782375628 0.787310195 0.788683857 0.792076932 0.793527009 0.802663310 0.810370535 0.817194567 0.821102471 0.829849447 0.839606879 0.841408413 0.857869205 0.868782385 0.890375511 0.893025363 0.904586109 0.911362282 0.920457636 0.921970992 0.923315365 0.975713831 1.456262922 1.553591567</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">36</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.77382914" y3="-2.58603021" z3="11.16893872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.90275626" y3="-2.55919056" z3="11.84905247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.68751313" y3="-2.5934074" z3="11.79133727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.75259621" y3="-1.65599769" z3="10.57342537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.71330288" y3="-3.81317821" z3="10.26045686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65907965" y3="-3.90498612" z3="9.69483266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.608766" y3="-4.73731225" z3="10.86169573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.57000091" y3="-3.75365896" z3="9.25492852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.5088482" y3="-4.70003005" z3="8.67881535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.59652277" y3="-3.63252761" z3="9.76472036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.75534364" y3="-2.13796789" z3="7.69678148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.20451825" y3="-0.41608962" z3="5.95250747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.19486513" y3="-0.19277153" z3="6.35703688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.60882531" y3="0.55282908" z3="5.59708569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.0166414" y3="-1.36362241" z3="4.75753077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.00436813" y3="-1.57145398" z3="4.29609384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.64535264" y3="-2.32387727" z3="5.15393743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.04625829" y3="-0.8659238" z3="3.68174587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.11670084" y3="-1.67202801" z3="2.9345959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.94401385" y3="-0.67847901" z3="4.14512553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.49863453" y3="0.39885683" z3="2.9457496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.59098999" y3="1.23196655" z3="3.66381873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.51448275" y3="0.23529768" z3="2.53705659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.44586902" y3="0.81116259" z3="1.81798951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.52012135" y3="0.01781279" z3="1.05265214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.10824308" y3="1.734164" z3="1.3143566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.46329579" y3="0.98924753" z3="2.20175513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.65118553" y3="-2.68714478" z3="7.74790983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.10246562" y3="-0.93030326" z3="7.0465773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.17432738" y3="-0.74124138" z3="6.94766868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.81906903" y3="-2.67522478" z3="8.39929518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.73608103" y3="-1.32223849" z3="10.81270164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.6719277" y3="-1.94146552" z3="11.7271843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.51922026" y3="-0.55748969" z3="10.97963092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.06151295" y3="-1.97295482" z3="9.98184862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.6076903" y3="-0.68820039" z3="10.46843779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.34586286" y3="-1.48125017" z3="10.27759596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.00811287" y3="-0.11706166" z3="11.3254717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.54624359" y3="0.21381538" z3="9.24101002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.06713542" y3="-0.25995294" z3="8.4573234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.04294473" y3="1.16786853" z3="9.50398845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.93432762" y3="0.56806588" z3="8.69596316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.93578275" y3="0.52685914" z3="9.41737811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.8809756" y3="1.31450177" z3="7.8583653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7738,-2.586,11.1689;-2.9028,-2.5592,11.8491;-4.6875,-2.5934,11.7913;-3.7526,-1.656,10.5734;-3.7133,-3.8132,10.2605;-4.6591,-3.905,9.6948;-3.6088,-4.7373,10.8617;-2.57,-3.7537,9.2549;-2.5088,-4.7,8.6788;-1.5965,-3.6325,9.7647;-1.7553,-2.138,7.6968;-1.2045,-.4161,5.9525;-.1949,-.1928,6.357;-1.6088,.5528,5.5971;-1.0166,-1.3636,4.7575;-2.0044,-1.5715,4.2961;-.6454,-2.3239,5.1539;-.0463,-.8659,3.6817;.1167,-1.672,2.9346;.944,-.6785,4.1451;-.4986,.3989,2.9457;-.591,1.232,3.6638;-1.5145,.2353,2.5371;.4459,.8112,1.818;.5201,.0178,1.0527;.1082,1.7342,1.3144;1.4633,.9892,2.2018;-.6512,-2.6871,7.7479;-2.1025,-.9303,7.0466;-3.1743,-.7412,6.9477;-2.8191,-2.6752,8.3993;.7361,-1.3222,10.8127;.6719,-1.9415,11.7272;1.5192,-.5575,10.9796;1.0615,-1.973,9.9818;-.6077,-.6882,10.4684;-1.3459,-1.4813,10.2776;-1.0081,-.1171,11.3255;-.5462,.2138,9.241;.0671,-.26,8.4573;-.0429,1.1679,9.504;-1.9343,.5681,8.696;-2.9358,.5269,9.4174;-1.881,1.3145,7.8584;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603749443016</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">0.004577853486 0.000884468379 0.033386346417 0.008699282708</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.019424845 -0.001692396 0.000099077 0.000212869 0.000556314 0.000680044 0.001265826 0.001490887 0.001714495 0.002300679 0.003082161 0.003322509 0.004388665 0.004487285 0.004857164 0.007052626 0.007708970 0.008334777 0.009771448 0.010418126 0.011861975 0.013237678 0.018003041 0.018382534 0.020846883 0.023653737 0.024492175 0.027374612 0.031811774 0.033245485 0.033683434 0.034187481 0.039340215 0.041879231 0.044077698 0.045193665 0.049743350 0.050868951 0.051067103 0.051993718 0.053127648 0.054667428 0.056217973 0.058789160 0.061887872 0.063132892 0.064907814 0.066295981 0.066634921 0.072677676 0.076332672 0.077486924 0.077702769 0.079846586 0.080868686 0.084720471 0.088515605 0.098372183 0.100681665 0.102132734 0.112928924 0.114838554 0.114954509 0.117990518 0.119086860 0.126654693 0.130929366 0.136794807 0.143496559 0.146890297 0.149244738 0.152187649 0.154391372 0.164450550 0.173960098 0.186092549 0.192618488 0.193657537 0.201977755 0.204642804 0.211739340 0.215585613 0.230124745 0.248561449 0.255260064 0.294953756 0.316156720 0.356382867 0.361093170 0.412504019 0.428771358 0.497403347 0.544366029 0.557481142 0.608808371 0.636638250 0.644206400 0.674641492 0.745774333 0.748372056 0.766084959 0.776042545 0.784554133 0.787310478 0.788711353 0.792142552 0.793526518 0.802976682 0.810392385 0.817194070 0.821269795 0.829851728 0.839606892 0.841426300 0.859204506 0.868785902 0.890387920 0.893067477 0.904671863 0.911355884 0.920575666 0.921986920 0.923366789 0.976097167 1.456989848 1.553695893</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">37</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.78461021" y3="-2.57660044" z3="11.1622011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.91868912" y3="-2.54667502" z3="11.8487823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.70304421" y3="-2.58119251" z3="11.777757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.75850469" y3="-1.64927573" z3="10.56273627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.71699009" y3="-3.80785853" z3="10.25932068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65929139" y3="-3.90347585" z3="9.6884438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.61513679" y3="-4.72924458" z3="10.86532091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.56730694" y3="-3.75151595" z3="9.26020369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.50212122" y3="-4.70042501" z3="8.68853594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.59712497" y3="-3.62754979" z3="9.77573881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.74343211" y3="-2.14090865" z3="7.70087686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.18680904" y3="-0.41962694" z3="5.95568404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.17563682" y3="-0.1993342" z3="6.36210078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.58420767" y3="0.55099988" z3="5.6048489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.00415412" y3="-1.3665853" z3="4.75962405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.99206056" y3="-1.5725064" z3="4.30562025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.6276163" y3="-2.32705148" z3="5.15847605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.04414838" y3="-0.86561585" z3="3.6758741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.11188433" y3="-1.66469174" z3="2.92824167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.94743093" y3="-0.67320454" z3="4.13104692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.50546847" y3="0.39475629" z3="2.94338468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.60195464" y3="1.22695098" z3="3.66167528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.52094294" y3="0.22402687" z3="2.53917774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.4287709" y3="0.8154663" z3="1.81051176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.50983748" y3="0.02412242" z3="1.04432312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.07485674" y3="1.73509073" z3="1.31017327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.45112294" y3="1.01662219" z3="2.19173797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.63986276" y3="-2.69026337" z3="7.75887699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.08706331" y3="-0.93447396" z3="7.04743858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.1599768" y3="-0.74525797" z3="6.94448796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.81146519" y3="-2.67686787" z3="8.39830903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.73077159" y3="-1.33155181" z3="10.81361917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.6634558" y3="-1.95290985" z3="11.72677677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.51957546" y3="-0.57206378" z3="10.98111907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.05065147" y3="-1.98308968" z3="9.98106736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61025197" y3="-0.68887014" z3="10.47228555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.34939078" y3="-1.47837153" z3="10.28065162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.006795" y3="-0.11830398" z3="11.33116996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.54598345" y3="0.21519425" z3="9.24621881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.07391654" y3="-0.2580443" z3="8.46517983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.04387855" y3="1.17153919" z3="9.51221429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.93280888" y3="0.56397141" z3="8.69417626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.93579877" y3="0.51359472" z3="9.40947618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.87810982" y3="1.31045883" z3="7.8568875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7846,-2.5766,11.1622;-2.9187,-2.5467,11.8488;-4.703,-2.5812,11.7778;-3.7585,-1.6493,10.5627;-3.717,-3.8079,10.2593;-4.6593,-3.9035,9.6884;-3.6151,-4.7292,10.8653;-2.5673,-3.7515,9.2602;-2.5021,-4.7004,8.6885;-1.5971,-3.6275,9.7757;-1.7434,-2.1409,7.7009;-1.1868,-.4196,5.9557;-.1756,-.1993,6.3621;-1.5842,.551,5.6048;-1.0042,-1.3666,4.7596;-1.9921,-1.5725,4.3056;-.6276,-2.3271,5.1585;-.0441,-.8656,3.6759;.1119,-1.6647,2.9282;.9474,-.6732,4.131;-.5055,.3948,2.9434;-.602,1.227,3.6617;-1.5209,.224,2.5392;.4288,.8155,1.8105;.5098,.0241,1.0443;.0749,1.7351,1.3102;1.4511,1.0166,2.1917;-.6399,-2.6903,7.7589;-2.0871,-.9345,7.0474;-3.16,-.7453,6.9445;-2.8115,-2.6769,8.3983;.7308,-1.3316,10.8136;.6635,-1.9529,11.7268;1.5196,-.5721,10.9811;1.0507,-1.9831,9.9811;-.6103,-.6889,10.4723;-1.3494,-1.4784,10.2807;-1.0068,-.1183,11.3312;-.546,.2152,9.2462;.0739,-.258,8.4652;-.0439,1.1715,9.5122;-1.9328,.564,8.6942;-2.9358,.5136,9.4095;-1.8781,1.3105,7.8569;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603727241103</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">0.005223760487 0.001051714257 0.023296989834 0.008702528972</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.019633790 -0.002486698 0.000055844 0.000211191 0.000558855 0.000683342 0.001271132 0.001501287 0.001710356 0.002303773 0.003080617 0.003322261 0.004448714 0.004506484 0.004973740 0.007056719 0.007725690 0.008364745 0.009848865 0.010422271 0.011862543 0.013700194 0.018038556 0.018381534 0.020813390 0.023654196 0.024490851 0.027381319 0.031844934 0.033265397 0.033683522 0.034215151 0.039340799 0.041876634 0.044137867 0.045194561 0.049835463 0.050880940 0.051065045 0.052112613 0.053150002 0.054687105 0.056214136 0.058790548 0.061889598 0.063347779 0.064916584 0.066300075 0.066849228 0.072783018 0.076335588 0.077488078 0.077702065 0.080013610 0.080869002 0.084719457 0.088692270 0.098798550 0.100774716 0.102204501 0.112929968 0.114843931 0.116507597 0.118072685 0.119212537 0.126694215 0.130961042 0.136948464 0.143532420 0.146924945 0.149293759 0.152204439 0.154411581 0.164708974 0.173959938 0.186157539 0.192672872 0.193891933 0.201991430 0.204657974 0.211823717 0.215585678 0.230112238 0.248737406 0.255273598 0.295018580 0.316169945 0.356442755 0.361157358 0.412574546 0.428983981 0.497543051 0.544372161 0.557583717 0.608810772 0.636977450 0.644205698 0.674646804 0.745800890 0.748401687 0.766328654 0.776085313 0.786574105 0.787310544 0.788738882 0.792205217 0.793525258 0.803039514 0.810934798 0.817221318 0.821264367 0.829924961 0.839606930 0.841434788 0.860207706 0.868786643 0.890385123 0.893177388 0.904933394 0.911983704 0.920795157 0.922098714 0.923397042 0.976380368 1.457489378 1.553852670</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">38</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.79482244" y3="-2.56564125" z3="11.15524329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.93380804" y3="-2.53192011" z3="11.84772987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.71754428" y3="-2.56700115" z3="11.76441045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.76472558" y3="-1.64122054" z3="10.55128993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.72098379" y3="-3.80186688" z3="10.2597286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65956081" y3="-3.90082579" z3="9.68325696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.62297349" y3="-4.71977996" z3="10.87160939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.5651279" y3="-3.75137109" z3="9.26753047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.49684177" y3="-4.70348733" z3="8.70169358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.59797915" y3="-3.62487097" z3="9.78820095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.73239573" y3="-2.14765685" z3="7.70489726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.16810652" y3="-0.42859704" z3="5.96040726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.15715749" y3="-0.22171266" z3="6.36660889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.56229719" y3="0.54813458" z3="5.61047298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.99144205" y3="-1.36808706" z3="4.75830891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.98384638" y3="-1.57557014" z3="4.30878839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.61847807" y3="-2.32882823" z3="5.14117285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.03887446" y3="-0.858359" z3="3.67190184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.12706818" y3="-1.6640597" z3="2.9237218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.95340381" y3="-0.65659816" z3="4.12384239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.51769739" y3="0.39894227" z3="2.93917059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.62409451" y3="1.23131987" z3="3.65879501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.53383185" y3="0.21361907" z3="2.53343223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.41406434" y3="0.82698615" z3="1.80741817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.5048522" y3="0.02850767" z3="1.0421707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.05168428" y3="1.74151507" z3="1.30013952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.42782595" y3="1.02507881" z3="2.18789566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.62877144" y3="-2.6970123" z3="7.76965496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.0739058" y3="-0.94273069" z3="7.04738218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.14554887" y3="-0.75373725" z3="6.9385406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.80417924" y3="-2.68150626" z3="8.39855235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.72790439" y3="-1.33898318" z3="10.8147285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.66054688" y3="-1.96173388" z3="11.7264514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.51734868" y3="-0.5821332" z3="10.98274937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.0436815" y3="-1.98826163" z3="9.9792477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61055606" y3="-0.69224107" z3="10.47680435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.35476058" y3="-1.47813522" z3="10.2833545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.0047759" y3="-0.1229731" z3="11.33739991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.544229" y3="0.21446882" z3="9.25285071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.07724286" y3="-0.25655635" z3="8.47223887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.04430566" y3="1.17097176" z3="9.52140572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.92956442" y3="0.56256797" z3="8.69668162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.93736773" y3="0.51470191" z3="9.40766371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.87343123" y3="1.30603142" z3="7.85682848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7948,-2.5656,11.1552;-2.9338,-2.5319,11.8477;-4.7175,-2.567,11.7644;-3.7647,-1.6412,10.5513;-3.721,-3.8019,10.2597;-4.6596,-3.9008,9.6833;-3.623,-4.7198,10.8716;-2.5651,-3.7514,9.2675;-2.4968,-4.7035,8.7017;-1.598,-3.6249,9.7882;-1.7324,-2.1477,7.7049;-1.1681,-.4286,5.9604;-.1572,-.2217,6.3666;-1.5623,.5481,5.6105;-.9914,-1.3681,4.7583;-1.9838,-1.5756,4.3088;-.6185,-2.3288,5.1412;-.0389,-.8584,3.6719;.1271,-1.6641,2.9237;.9534,-.6566,4.1238;-.5177,.3989,2.9392;-.6241,1.2313,3.6588;-1.5338,.2136,2.5334;.4141,.827,1.8074;.5049,.0285,1.0422;.0517,1.7415,1.3001;1.4278,1.0251,2.1879;-.6288,-2.697,7.7697;-2.0739,-.9427,7.0474;-3.1455,-.7537,6.9385;-2.8042,-2.6815,8.3986;.7279,-1.339,10.8147;.6605,-1.9617,11.7265;1.5173,-.5821,10.9827;1.0437,-1.9883,9.9792;-.6106,-.6922,10.4768;-1.3548,-1.4781,10.2834;-1.0048,-.123,11.3374;-.5442,.2145,9.2529;.0772,-.2566,8.4722;-.0443,1.171,9.5214;-1.9296,.5626,8.6967;-2.9374,.5147,9.4077;-1.8734,1.306,7.8568;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603674848509</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">0.006592157644 0.001496395384 0.027350606229 0.008703701451</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.019686789 -0.004890311 0.000083420 0.000223055 0.000568032 0.000691072 0.001283805 0.001498575 0.001715582 0.002321629 0.003094948 0.003332238 0.004462111 0.004531389 0.005055806 0.007062118 0.007751840 0.008362292 0.009935603 0.010442308 0.011863459 0.014117186 0.018067157 0.018406662 0.020845211 0.023655642 0.024547241 0.027392196 0.031843100 0.033263332 0.033688768 0.034253971 0.039340547 0.041890993 0.044133113 0.045194531 0.049830332 0.050880001 0.051073577 0.052130128 0.053215579 0.054744011 0.056291771 0.058818384 0.061890148 0.063498844 0.064923363 0.066309960 0.066884942 0.072808544 0.076357596 0.077488056 0.077702403 0.080192352 0.080870011 0.084729796 0.088714567 0.099351417 0.100921485 0.102240382 0.112942827 0.114845922 0.117940224 0.118826998 0.121607624 0.126862124 0.131046752 0.137413924 0.143732615 0.147016245 0.149451794 0.152284147 0.154437284 0.165673275 0.173963192 0.186685539 0.192679899 0.193982128 0.201992516 0.204668828 0.211797952 0.215717215 0.230144942 0.249011761 0.255278395 0.295296673 0.316382858 0.356608718 0.361154877 0.412623235 0.429130609 0.497757956 0.544374385 0.557665023 0.608854815 0.636997904 0.644317192 0.674672048 0.746005945 0.748412887 0.766920025 0.776255779 0.787310473 0.788481700 0.788961954 0.792251360 0.793525780 0.803070201 0.813522895 0.817410034 0.821708837 0.830277048 0.839607938 0.841435590 0.861836288 0.868846223 0.890383041 0.893250948 0.905060696 0.913970305 0.921086884 0.922277518 0.923417441 0.976613992 1.457675785 1.553935572</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">39</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.80511848" y3="-2.55483371" z3="11.14763072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.94907315" y3="-2.51662499" z3="11.84599666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.73199973" y3="-2.55278409" z3="11.7503047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.77093526" y3="-1.63400599" z3="10.53842311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.7249521" y3="-3.79659468" z3="10.26044141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65972574" y3="-3.89944169" z3="9.67861818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.63050381" y3="-4.71061382" z3="10.87870618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.56335426" y3="-3.75163118" z3="9.27471052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.49115658" y3="-4.70726004" z3="8.71516674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.59916732" y3="-3.62133653" z3="9.79996589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.72456643" y3="-2.15368912" z3="7.70815277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.15545562" y3="-0.43716412" z3="5.96188693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.53494659" y3="0.54301654" z3="5.62191703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.98314814" y3="-1.37339562" z3="4.75396565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.9751365" y3="-1.57786718" z3="4.30904459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.59425814" y3="-2.33804231" z3="5.13942409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.03584443" y3="-0.85864742" z3="3.66591858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.95688631" y3="-0.64890675" z3="4.11558827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.52505293" y3="0.39434461" z3="2.93588378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.6317995" y3="1.22631713" z3="3.65441653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.53795952" y3="0.20965336" z3="2.53668191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.39605132" y3="0.83070169" z3="1.79798197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.4819691" y3="0.04767459" z3="1.03064628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.02797851" y3="1.74414182" z3="1.30300849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.41831838" y3="1.05186926" z3="2.1753124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.62130319" y3="-2.70268002" z3="7.77812583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.06417749" y3="-0.94897756" z3="7.04780704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.13576805" y3="-0.7630575" z3="6.93325386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.79889738" y3="-2.68692105" z3="8.39817178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.72488591" y3="-1.34569796" z3="10.81769088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.65583058" y3="-1.97018288" z3="11.72836843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.51879353" y3="-0.5918794" z3="10.98680073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.03830728" y3="-1.9945531" z3="9.98121695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61220663" y3="-0.6935185" z3="10.4812315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.35818355" y3="-1.47714293" z3="10.2878824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.0038451" y3="-0.12350813" z3="11.34318898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.54293199" y3="0.21405301" z3="9.25784506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.08483705" y3="-0.25166699" z3="8.48028092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.0505774" y3="1.1715485" z3="9.53060604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.9258312" y3="0.55843444" z3="8.69442773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.9355638" y3="0.51186573" z3="9.40247953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.86649096" y3="1.30203346" z3="7.85454141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.8051,-2.5548,11.1476;-2.9491,-2.5166,11.846;-4.732,-2.5528,11.7503;-3.7709,-1.634,10.5384;-3.725,-3.7966,10.2604;-4.6597,-3.8994,9.6786;-3.6305,-4.7106,10.8787;-2.5634,-3.7516,9.2747;-2.4912,-4.7073,8.7152;-1.5992,-3.6213,9.8;-1.7246,-2.1537,7.7082;-1.1555,-.4372,5.9619;-.1419,-.2386,6.3732;-1.5349,.543,5.6219;-.9831,-1.3734,4.754;-1.9751,-1.5779,4.309;-.5943,-2.338,5.1394;-.0358,-.8586,3.6659;.1296,-1.6551,2.9155;.9569,-.6489,4.1156;-.5251,.3943,2.9359;-.6318,1.2263,3.6544;-1.538,.2097,2.5367;.3961,.8307,1.798;.482,.0477,1.0306;.028,1.7441,1.303;1.4183,1.0519,2.1753;-.6213,-2.7027,7.7781;-2.0642,-.949,7.0478;-3.1358,-.7631,6.9333;-2.7989,-2.6869,8.3982;.7249,-1.3457,10.8177;.6558,-1.9702,11.7284;1.5188,-.5919,10.9868;1.0383,-1.9946,9.9812;-.6122,-.6935,10.4812;-1.3582,-1.4771,10.2879;-1.0038,-.1235,11.3432;-.5429,.2141,9.2578;.0848,-.2517,8.4803;-.0506,1.1715,9.5306;-1.9258,.5584,8.6944;-2.9356,.5119,9.4025;-1.8665,1.302,7.8545;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603612265322</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">0.008596428459 0.001958368691 0.034766881684 0.008704042998</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.019686502 -0.007183519 0.000113801 0.000224512 0.000567836 0.000691456 0.001299864 0.001511775 0.001718905 0.002337514 0.003094644 0.003333625 0.004462794 0.004530477 0.005057986 0.007063662 0.007748917 0.008409941 0.009932427 0.010447627 0.011863252 0.014124943 0.018239995 0.018441480 0.021286547 0.023657164 0.024644957 0.027464496 0.031846915 0.033282020 0.033704333 0.034307199 0.039344351 0.041910311 0.044176066 0.045194571 0.049830874 0.050909652 0.051099798 0.052129761 0.053249215 0.054766471 0.056308314 0.058829654 0.061891966 0.063573476 0.064973601 0.066309668 0.066903199 0.072825963 0.076384384 0.077493371 0.077702477 0.080190343 0.080872407 0.084752720 0.088716681 0.099526257 0.100953943 0.102238167 0.112960565 0.114846885 0.117988760 0.118962612 0.125985800 0.128770584 0.131415953 0.138561157 0.144691409 0.147086519 0.149909906 0.152597415 0.154498755 0.167849555 0.173980710 0.188124654 0.192681390 0.194038843 0.201996158 0.204669052 0.211796728 0.215824354 0.230149397 0.249230657 0.255274616 0.295445222 0.316650668 0.356629028 0.361162057 0.412631588 0.429179666 0.497760174 0.544407420 0.557662687 0.608913759 0.637079412 0.644632153 0.674707361 0.746115189 0.748420402 0.767957026 0.776881225 0.787311928 0.788687191 0.790798039 0.792261886 0.793529593 0.803377492 0.816633255 0.818715419 0.823921485 0.831607067 0.839611274 0.841437557 0.865912016 0.869161295 0.890399841 0.893395377 0.905344610 0.917067676 0.921504059 0.923276173 0.923739419 0.976638939 1.457676734 1.553950553</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">40</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.81514114" y3="-2.54598344" z3="11.14019945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.96401276" y3="-2.5032451" z3="11.84429369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.74626136" y3="-2.54065382" z3="11.73635875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.77671497" y3="-1.62880022" z3="10.52591248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.7283858" y3="-3.79273656" z3="10.26041843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65997019" y3="-3.90040556" z3="9.67442384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.63582053" y3="-4.70324386" z3="10.88422045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.56169902" y3="-3.7511853" z3="9.28026012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.48531132" y3="-4.70972009" z3="8.72609332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.60034963" y3="-3.61669057" z3="9.80961646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.71508337" y3="-2.15968978" z3="7.71188861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.13377637" y3="-0.44656886" z3="5.96772574">
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                        </atom>
                        <atom elementType="H" id="a13" x3="-0.11992368" y3="-0.26196242" z3="6.37965407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.96982174" y3="-1.37496494" z3="4.75476453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.96787985" y3="-1.58028707" z3="4.3131346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.59334991" y3="-2.33923227" z3="5.12581758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.03289369" y3="-0.85473568" z3="3.6587804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.12974991" y3="-1.65283051" z3="2.90635941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.95917232" y3="-0.64866554" z3="4.10079325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.52871738" y3="0.39881214" z3="2.93673389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.6329304" y3="1.22213001" z3="3.65979152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.54803577" y3="0.20219849" z3="2.54504107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.38157705" y3="0.84862247" z3="1.79490932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.47824451" y3="0.04997166" z3="1.02679984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.00678837" y3="1.75900511" z3="1.29294535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.39639303" y3="1.06325814" z3="2.15972345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.61253357" y3="-2.70848214" z3="7.78981237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.0499105" y3="-0.95778357" z3="7.04674489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.12139211" y3="-0.76893025" z3="6.92738792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.79367463" y3="-2.69121643" z3="8.39710506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.72142872" y3="-1.35009544" z3="10.82265574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.64847426" y3="-1.97581878" z3="11.73245622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.51783632" y3="-0.59943182" z3="10.99314117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.03234974" y3="-2.00081224" z3="9.98586583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61367805" y3="-0.69266371" z3="10.48554398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.3608866" y3="-1.47429106" z3="10.29074595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.00474464" y3="-0.12269729" z3="11.34732224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.5416693" y3="0.21553189" z3="9.26252788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.09088182" y3="-0.25038194" z3="8.48729059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.05060144" y3="1.17528009" z3="9.53672266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.92345638" y3="0.5562187" z3="8.69349296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.93520229" y3="0.50457687" z3="9.39605598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.8629224" y3="1.29622246" z3="7.85143435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.8151,-2.546,11.1402;-2.964,-2.5032,11.8443;-4.7463,-2.5407,11.7364;-3.7767,-1.6288,10.5259;-3.7284,-3.7927,10.2604;-4.66,-3.9004,9.6744;-3.6358,-4.7032,10.8842;-2.5617,-3.7512,9.2803;-2.4853,-4.7097,8.7261;-1.6003,-3.6167,9.8096;-1.7151,-2.1597,7.7119;-1.1338,-.4466,5.9677;-.1199,-.262,6.3797;-1.5109,.5418,5.6294;-.9698,-1.375,4.7548;-1.9679,-1.5803,4.3131;-.5933,-2.3392,5.1258;-.0329,-.8547,3.6588;.1297,-1.6528,2.9064;.9592,-.6487,4.1008;-.5287,.3988,2.9367;-.6329,1.2221,3.6598;-1.548,.2022,2.545;.3816,.8486,1.7949;.4782,.05,1.0268;-.0068,1.759,1.2929;1.3964,1.0633,2.1597;-.6125,-2.7085,7.7898;-2.0499,-.9578,7.0467;-3.1214,-.7689,6.9274;-2.7937,-2.6912,8.3971;.7214,-1.3501,10.8227;.6485,-1.9758,11.7325;1.5178,-.5994,10.9931;1.0323,-2.0008,9.9859;-.6137,-.6927,10.4855;-1.3609,-1.4743,10.2907;-1.0047,-.1227,11.3473;-.5417,.2155,9.2625;.0909,-.2504,8.4873;-.0506,1.1753,9.5367;-1.9235,.5562,8.6935;-2.9352,.5046,9.3961;-1.8629,1.2962,7.8514;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603566846659</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">0.012034459494 0.002083417311 0.033376928726 0.008703114487</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.019741252 -0.007165963 0.000094620 0.000225293 0.000584313 0.000705005 0.001305208 0.001513256 0.001734579 0.002367940 0.003143881 0.003334648 0.004464881 0.004570970 0.005137601 0.007070931 0.007766684 0.008412067 0.009933967 0.010452077 0.011866220 0.014463480 0.018283356 0.018440700 0.021945773 0.023696922 0.024721077 0.027489840 0.031850524 0.033294629 0.033726245 0.034370934 0.039350815 0.041907345 0.044264546 0.045194537 0.049878773 0.050930950 0.051135130 0.052127790 0.053278723 0.054765288 0.056322148 0.058826217 0.061897101 0.063569992 0.064985093 0.066311896 0.067008691 0.072900213 0.076380595 0.077502754 0.077708260 0.080316582 0.080872240 0.084762557 0.088763108 0.099516599 0.100956451 0.102297338 0.112960353 0.114846850 0.117991951 0.118968257 0.126463432 0.130600576 0.133110022 0.139638005 0.146101293 0.147139626 0.150560251 0.154480047 0.155204038 0.169894350 0.174025621 0.189548419 0.192722117 0.195856311 0.201997139 0.204671240 0.211859599 0.215844417 0.230228640 0.249244660 0.255298391 0.295512988 0.316872564 0.356634596 0.361203814 0.412632557 0.429176538 0.497841717 0.544425301 0.558013059 0.609236458 0.637208210 0.645050116 0.674827942 0.746189059 0.748467465 0.768668048 0.777534050 0.787313006 0.788689117 0.792208669 0.792602197 0.793636760 0.803726118 0.817114402 0.820251209 0.826892015 0.834983805 0.839617690 0.841438352 0.868086914 0.875751784 0.890432093 0.893652449 0.905742131 0.918876631 0.921702237 0.923371378 0.927388005 0.976643189 1.457770501 1.554027236</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">41</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.82526119" y3="-2.53774469" z3="11.13381993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.97871257" y3="-2.49082345" z3="11.8430807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.76027286" y3="-2.52980454" z3="11.72401327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.78333011" y3="-1.6235514" z3="10.5152128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.73227225" y3="-3.78894423" z3="10.26091684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.66090407" y3="-3.90119257" z3="9.67100172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.64148188" y3="-4.69609673" z3="10.88989023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.5604635" y3="-3.75116665" z3="9.28655972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.48148688" y3="-4.7119555" z3="8.73685144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.60205239" y3="-3.61481724" z3="9.82070991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.70434545" y3="-2.16697997" z3="7.71537306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.11605681" y3="-0.45869268" z3="5.96757355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.09904638" y3="-0.28889953" z3="6.3815063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.47755335" y3="0.53538542" z3="5.63858048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.96526709" y3="-1.38045575" z3="4.74706401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.96303905" y3="-1.57336105" z3="4.31473954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.58314977" y3="-2.3504483" z3="5.11479109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.03168112" y3="-0.85503238" z3="3.65174804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.13350835" y3="-1.6503223" z3="2.89674275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.96584108" y3="-0.6366576" z3="4.09137492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.53999445" y3="0.39839101" z3="2.9325919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.65313409" y3="1.22948258" z3="3.6587028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.55536383" y3="0.20389853" z3="2.54151688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.36405699" y3="0.84914294" z3="1.78773652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.45507813" y3="0.06915022" z3="1.01554309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.019947" y3="1.7589599" z3="1.30073493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.38559245" y3="1.07957331" z3="2.15513864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.60214441" y3="-2.71655078" z3="7.80080517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.03631407" y3="-0.96773537" z3="7.04397015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.10589268" y3="-0.7776761" z3="6.91908568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.78704039" y3="-2.69495689" z3="8.39790961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.71801381" y3="-1.35249675" z3="10.8286991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.64337085" y3="-1.9773748" z3="11.73853328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.51343228" y3="-0.60272402" z3="11.00018954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.0289111" y3="-2.0021365" z3="9.99191923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61459441" y3="-0.69368959" z3="10.49024434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.36449291" y3="-1.47316947" z3="10.29335064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.00567809" y3="-0.12350016" z3="11.35198387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.53922596" y3="0.21540901" z3="9.26809097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.09385715" y3="-0.24995731" z3="8.49370491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.04894559" y3="1.1751716" z3="9.54281438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.91869463" y3="0.55622416" z3="8.6954823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.93464858" y3="0.50619952" z3="9.39297237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.85753616" y3="1.2913134" z3="7.84910225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.8253,-2.5377,11.1338;-2.9787,-2.4908,11.8431;-4.7603,-2.5298,11.724;-3.7833,-1.6236,10.5152;-3.7323,-3.7889,10.2609;-4.6609,-3.9012,9.671;-3.6415,-4.6961,10.8899;-2.5605,-3.7512,9.2866;-2.4815,-4.712,8.7369;-1.6021,-3.6148,9.8207;-1.7043,-2.167,7.7154;-1.1161,-.4587,5.9676;-.099,-.2889,6.3815;-1.4776,.5354,5.6386;-.9653,-1.3805,4.7471;-1.963,-1.5734,4.3147;-.5831,-2.3504,5.1148;-.0317,-.855,3.6517;.1335,-1.6503,2.8967;.9658,-.6367,4.0914;-.54,.3984,2.9326;-.6531,1.2295,3.6587;-1.5554,.2039,2.5415;.3641,.8491,1.7877;.4551,.0692,1.0155;-.0199,1.759,1.3007;1.3856,1.0796,2.1551;-.6021,-2.7166,7.8008;-2.0363,-.9677,7.044;-3.1059,-.7777,6.9191;-2.787,-2.695,8.3979;.718,-1.3525,10.8287;.6434,-1.9774,11.7385;1.5134,-.6027,11.0002;1.0289,-2.0021,9.9919;-.6146,-.6937,10.4902;-1.3645,-1.4732,10.2934;-1.0057,-.1235,11.352;-.5392,.2154,9.2681;.0939,-.25,8.4937;-.0489,1.1752,9.5428;-1.9187,.5562,8.6955;-2.9346,.5062,9.393;-1.8575,1.2913,7.8491;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603583899018</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">0.009493962948 0.001660363092 0.033803879513 0.008702890095</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.019791548 -0.004493164 0.000109520 0.000242818 0.000581106 0.000702863 0.001307408 0.001516963 0.001732826 0.002395670 0.003155959 0.003341541 0.004467378 0.004595039 0.005179525 0.007072123 0.007763335 0.008413079 0.009937950 0.010453659 0.011866141 0.014719527 0.018281393 0.018449981 0.022456657 0.023763978 0.024833194 0.027488775 0.031863110 0.033299710 0.033733435 0.034431204 0.039349551 0.041918064 0.044327023 0.045194519 0.050028770 0.050928620 0.051141779 0.052149862 0.053276997 0.054829775 0.056745833 0.058894665 0.061964463 0.063570066 0.065019533 0.066328269 0.067061617 0.072904552 0.076397025 0.077517077 0.077716003 0.080665789 0.080882140 0.084767394 0.088830066 0.099517743 0.100967279 0.102335681 0.112961907 0.114849360 0.117993821 0.118966919 0.126599964 0.130833859 0.134204452 0.139777860 0.146352253 0.147133169 0.150672455 0.154503306 0.158909118 0.170832691 0.174057533 0.189732672 0.192729808 0.198589240 0.202009735 0.204674188 0.211895554 0.215872243 0.230330277 0.249262917 0.255292140 0.295504178 0.316884708 0.356730530 0.361207373 0.412633213 0.429178548 0.498020997 0.544427207 0.559294157 0.610053851 0.637211279 0.645181931 0.675063731 0.746271758 0.748580808 0.768786750 0.777816166 0.787316384 0.788697825 0.792230250 0.793230610 0.795068236 0.804486077 0.817298795 0.821020053 0.827769900 0.836907978 0.839622476 0.841440341 0.868084475 0.883772578 0.890534946 0.894219387 0.906616995 0.919241629 0.921754955 0.923376451 0.931371680 0.976699569 1.457878338 1.554102879</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">42</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.83474299" y3="-2.53204869" z3="11.12737871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.99224364" y3="-2.48154384" z3="11.8411218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.77290768" y3="-2.52290734" z3="11.71236889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.79024499" y3="-1.62011366" z3="10.50581041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.73585899" y3="-3.78638121" z3="10.25983553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.66103264" y3="-3.90156431" z3="9.66498822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.64816567" y3="-4.69067301" z3="10.8931248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.55861224" y3="-3.7518742" z3="9.29187805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.47695059" y3="-4.71446913" z3="8.74574148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.60312542" y3="-3.61451896" z3="9.8312448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.6951164" y3="-2.1729288" z3="7.71836935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.09798571" y3="-0.46884103" z3="5.97048246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.07965635" y3="-0.31881694" z3="6.38483812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.44374947" y3="0.53269705" z3="5.65106411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.95765575" y3="-1.3817932" z3="4.74241608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.96343857" y3="-1.57579656" z3="4.3135255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.5754157" y3="-2.35556423" z3="5.0979768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.0324123" y3="-0.851336" z3="3.64172791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.1261114" y3="-1.64273476" z3="2.88274224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.96328216" y3="-0.64266885" z3="4.07486192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.54574303" y3="0.40420728" z3="2.93258999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.64549461" y3="1.22003306" z3="3.66227448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.56619898" y3="0.20572298" z3="2.54846166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.35111726" y3="0.86339258" z3="1.78474201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.44275314" y3="0.07643722" z3="1.01120025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.04817146" y3="1.7727151" z3="1.29315125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.36903637" y3="1.08988043" z3="2.14478933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.59376506" y3="-2.72316318" z3="7.80958963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.02416819" y3="-0.97568445" z3="7.04227492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.09358043" y3="-0.78540957" z3="6.91308495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.78061502" y3="-2.69838926" z3="8.39895995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.71408865" y3="-1.35118119" z3="10.83928737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.6363441" y3="-1.97503436" z3="11.74966296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.51194458" y3="-0.6021836" z3="11.01220834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.02699779" y3="-2.00212612" z3="10.00429465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61730506" y3="-0.69185331" z3="10.49585652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.36573936" y3="-1.47160585" z3="10.29848937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.01063945" y3="-0.11995869" z3="11.35557963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.5366061" y3="0.21463493" z3="9.27203551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.10028404" y3="-0.25066847" z3="8.50115705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.04930802" y3="1.17459612" z3="9.54778819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.91332845" y3="0.55515041" z3="8.69308713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.9317841" y3="0.50624463" z3="9.38607738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.84855883" y3="1.28750829" z3="7.84423316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.8347,-2.532,11.1274;-2.9922,-2.4815,11.8411;-4.7729,-2.5229,11.7124;-3.7902,-1.6201,10.5058;-3.7359,-3.7864,10.2598;-4.661,-3.9016,9.665;-3.6482,-4.6907,10.8931;-2.5586,-3.7519,9.2919;-2.477,-4.7145,8.7457;-1.6031,-3.6145,9.8312;-1.6951,-2.1729,7.7184;-1.098,-.4688,5.9705;-.0797,-.3188,6.3848;-1.4437,.5327,5.6511;-.9577,-1.3818,4.7424;-1.9634,-1.5758,4.3135;-.5754,-2.3556,5.098;-.0324,-.8513,3.6417;.1261,-1.6427,2.8827;.9633,-.6427,4.0749;-.5457,.4042,2.9326;-.6455,1.22,3.6623;-1.5662,.2057,2.5485;.3511,.8634,1.7847;.4428,.0764,1.0112;-.0482,1.7727,1.2932;1.369,1.0899,2.1448;-.5938,-2.7232,7.8096;-2.0242,-.9757,7.0423;-3.0936,-.7854,6.9131;-2.7806,-2.6984,8.399;.7141,-1.3512,10.8393;.6363,-1.975,11.7497;1.5119,-.6022,11.0122;1.027,-2.0021,10.0043;-.6173,-.6919,10.4959;-1.3657,-1.4716,10.2985;-1.0106,-.12,11.3556;-.5366,.2146,9.272;.1003,-.2507,8.5012;-.0493,1.1746,9.5478;-1.9133,.5552,8.6931;-2.9318,.5062,9.3861;-1.8486,1.2875,7.8442;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603594202982</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">0.006563499167 0.001252374441 0.030165379259 0.008707413323</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.019823248 -0.002990851 0.000092948 0.000214782 0.000596291 0.000705971 0.001308753 0.001522115 0.001745829 0.002404292 0.003157988 0.003354697 0.004471252 0.004597660 0.005184778 0.007072149 0.007776728 0.008414870 0.009956651 0.010457347 0.011866065 0.014814869 0.018280087 0.018460161 0.022565608 0.023772219 0.024831507 0.027511078 0.031896137 0.033300916 0.033733928 0.034481393 0.039360707 0.041927053 0.044331943 0.045194937 0.050136901 0.050933670 0.051142236 0.052195508 0.053288059 0.054927839 0.057245878 0.059049847 0.062025232 0.063573809 0.065249488 0.066331616 0.067095033 0.072916971 0.076434780 0.077518161 0.077723588 0.080842128 0.081131076 0.084786346 0.088965335 0.099524389 0.100966859 0.102333047 0.112983175 0.114851829 0.117995590 0.118970455 0.126748050 0.131011642 0.134683107 0.139839510 0.146348277 0.147144632 0.150675087 0.154526037 0.161958807 0.170959501 0.174062339 0.189728188 0.192743599 0.199671684 0.202152213 0.204688749 0.211960139 0.215891908 0.230379539 0.249336325 0.255294436 0.295513061 0.316919748 0.356725474 0.361251260 0.412644454 0.429188476 0.498040763 0.544470344 0.560289458 0.611069700 0.637234275 0.645275022 0.675294073 0.746408556 0.748681795 0.768785877 0.777853823 0.787317953 0.788706863 0.792245280 0.793241141 0.796700152 0.805744987 0.817378053 0.821688246 0.828115535 0.837416365 0.839630090 0.841440810 0.868494892 0.888098027 0.890658437 0.894946289 0.907805409 0.919262952 0.921755442 0.923378519 0.931676394 0.976700275 1.457883613 1.554111060</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">43</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.84127557" y3="-2.53025944" z3="11.12267168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.00158313" y3="-2.47835832" z3="11.8396162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.78177168" y3="-2.52037065" z3="11.7039091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.79429945" y3="-1.61955472" z3="10.49953273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.73892129" y3="-3.78596403" z3="10.25767916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.6611874" y3="-3.90151884" z3="9.65855649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.65492422" y3="-4.68935336" z3="10.89271249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.55699783" y3="-3.75324908" z3="9.29540777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.47223862" y3="-4.71690642" z3="8.75130276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.60391274" y3="-3.61428523" z3="9.83868016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.68568022" y3="-2.17863841" z3="7.72312025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.07923414" y3="-0.48156259" z3="5.97225522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.05799934" y3="-0.34898232" z3="6.38604929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.41639164" y3="0.5284284" z3="5.65783035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.95816308" y3="-1.38750086" z3="4.73628839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.96600119" y3="-1.5642586" z3="4.31515742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.5861987" y3="-2.36669091" z3="5.08014034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.03956148" y3="-0.85639316" z3="3.63047432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.11119711" y3="-1.64428423" z3="2.86574158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.96404291" y3="-0.6463785" z3="4.05788024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.55141105" y3="0.40434322" z3="2.93155651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.65473354" y3="1.2274477" z3="3.6674394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.57201021" y3="0.21620843" z3="2.55281269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.33914727" y3="0.8711472" z3="1.78146464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.42686601" y3="0.09121279" z3="1.00279752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.05444538" y3="1.78313907" z3="1.30443588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.36146516" y3="1.09695717" z3="2.13632855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.58559759" y3="-2.72931559" z3="7.82101442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.00964999" y3="-0.9820731" z3="7.0431585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.07854878" y3="-0.79123056" z3="6.9077383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.77479948" y3="-2.70144795" z3="8.39938009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.710981" y3="-1.34516411" z3="10.85446178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.62740583" y3="-1.96523124" z3="11.76737931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.50618944" y3="-0.59482015" z3="11.02796136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.02817726" y3="-2.00094603" z3="10.02424886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61899637" y3="-0.68675277" z3="10.50084716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.36767853" y3="-1.467402" z3="10.30324331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.01742921" y3="-0.11091906" z3="11.35543463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.53232753" y3="0.21460751" z3="9.27327981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.10907032" y3="-0.25506555" z3="8.50770639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.04507724" y3="1.17616824" z3="9.54713167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.90689876" y3="0.55063098" z3="8.68595141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.92792211" y3="0.50229798" z3="9.37516196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.83903663" y3="1.2816764" z3="7.83643276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.8413,-2.5303,11.1227;-3.0016,-2.4784,11.8396;-4.7818,-2.5204,11.7039;-3.7943,-1.6196,10.4995;-3.7389,-3.786,10.2577;-4.6612,-3.9015,9.6586;-3.6549,-4.6894,10.8927;-2.557,-3.7532,9.2954;-2.4722,-4.7169,8.7513;-1.6039,-3.6143,9.8387;-1.6857,-2.1786,7.7231;-1.0792,-.4816,5.9723;-.058,-.349,6.386;-1.4164,.5284,5.6578;-.9582,-1.3875,4.7363;-1.966,-1.5643,4.3152;-.5862,-2.3667,5.0801;-.0396,-.8564,3.6305;.1112,-1.6443,2.8657;.964,-.6464,4.0579;-.5514,.4043,2.9316;-.6547,1.2274,3.6674;-1.572,.2162,2.5528;.3391,.8711,1.7815;.4269,.0912,1.0028;-.0544,1.7831,1.3044;1.3615,1.097,2.1363;-.5856,-2.7293,7.821;-2.0096,-.9821,7.0432;-3.0785,-.7912,6.9077;-2.7748,-2.7014,8.3994;.711,-1.3452,10.8545;.6274,-1.9652,11.7674;1.5062,-.5948,11.028;1.0282,-2.0009,10.0242;-.619,-.6868,10.5008;-1.3677,-1.4674,10.3032;-1.0174,-.1109,11.3554;-.5323,.2146,9.2733;.1091,-.2551,8.5077;-.0451,1.1762,9.5471;-1.9069,.5506,8.686;-2.9279,.5023,9.3752;-1.839,1.2817,7.8364;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603583018320</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">0.005374536847 0.001184776906 0.026231319802 0.008705140565</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020012795 -0.002828917 0.000040735 0.000290370 0.000580894 0.000700342 0.001310455 0.001508154 0.001737284 0.002407062 0.003157054 0.003363172 0.004473048 0.004597930 0.005195755 0.007078069 0.007779061 0.008422499 0.009953334 0.010455944 0.011866073 0.014797679 0.018284272 0.018462785 0.022689512 0.023778762 0.024837943 0.027517030 0.031909842 0.033301092 0.033735621 0.034506544 0.039366580 0.041926127 0.044333705 0.045196269 0.050205090 0.050950023 0.051143571 0.052210837 0.053282076 0.054970940 0.057507546 0.059219868 0.062106769 0.063576749 0.065487055 0.066344613 0.067106080 0.073083122 0.076469739 0.077520514 0.077732548 0.080849947 0.081453623 0.084821668 0.089163361 0.099547465 0.100979645 0.102341792 0.112988064 0.114857013 0.117998725 0.119039410 0.126874631 0.131152008 0.134861238 0.140364470 0.146425390 0.147223893 0.150678440 0.154526758 0.163942929 0.170959951 0.174061941 0.189778934 0.192748062 0.199863191 0.202503558 0.204755095 0.212599638 0.215934072 0.230543513 0.249358562 0.255352246 0.295530207 0.316995787 0.356725477 0.361329964 0.412648389 0.429194649 0.498052377 0.544479462 0.560793714 0.611661250 0.637253465 0.645475632 0.675292150 0.746521597 0.748740908 0.768819228 0.777854926 0.787320107 0.788734754 0.792246251 0.793252831 0.797866686 0.807796870 0.817442808 0.821870937 0.828423815 0.837925135 0.839631018 0.841481833 0.869614723 0.889450025 0.890983638 0.895513924 0.908645910 0.919553839 0.921772360 0.923378727 0.931885860 0.976702570 1.457884778 1.554125399</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">44</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.84217747" y3="-2.53326324" z3="11.12244874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.00250992" y3="-2.48338741" z3="11.83941341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.78262444" y3="-2.52265953" z3="11.70347428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.79403092" y3="-1.62208011" z3="10.50025276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.7412662" y3="-3.7879308" z3="10.2561585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.66260195" y3="-3.90048833" z3="9.65513262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.66060512" y3="-4.69240221" z3="10.89002581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.55758249" y3="-3.75637474" z3="9.29638771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.47368153" y3="-4.71971484" z3="8.7521424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.60545617" y3="-3.61940194" z3="9.8416534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.68049364" y3="-2.18471064" z3="7.72434168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.07115735" y3="-0.49308478" z3="5.96882033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.04545829" y3="-0.37521364" z3="6.3797681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.39274591" y3="0.52252931" z3="5.66679943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.96633024" y3="-1.38804901" z3="4.724709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.97961057" y3="-1.55178291" z3="4.31013645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.59778265" y3="-2.37522266" z3="5.059239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.04596917" y3="-0.85593549" z3="3.62062241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.09515503" y3="-1.6415719" z3="2.85019744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.95746668" y3="-0.66440313" z3="4.0440276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.55334124" y3="0.41513952" z3="2.93166891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.63871899" y3="1.22333138" z3="3.67273876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.58069486" y3="0.22927388" z3="2.55221419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.33810001" y3="0.87753331" z3="1.78165879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.41360524" y3="0.10381879" z3="0.99833137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.0576301" y3="1.79613758" z3="1.3047255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.36304583" y3="1.09523714" z3="2.13638989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.58081574" y3="-2.73600447" z3="7.82699521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.00310467" y3="-0.99139986" z3="7.03900623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.07086496" y3="-0.79908052" z3="6.90169479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.77176539" y3="-2.70405615" z3="8.40072198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.70846663" y3="-1.33150601" z3="10.87353891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.62209344" y3="-1.94572153" z3="11.78974783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.49845996" y3="-0.57603042" z3="11.04850852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.03689215" y3="-1.98943451" z3="10.05045738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.62103526" y3="-0.68326414" z3="10.50537683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.36327203" y3="-1.46829513" z3="10.30590076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.02818657" y3="-0.10433702" z3="11.35380704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.52866649" y3="0.21224177" z3="9.27415954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.11140079" y3="-0.26251474" z3="8.51155052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.03884231" y3="1.17320026" z3="9.54442896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.90063502" y3="0.55241061" z3="8.68376241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.92437599" y3="0.51041698" z3="9.36979294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.82901386" y3="1.27743859" z3="7.82944454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.8422,-2.5333,11.1224;-3.0025,-2.4834,11.8394;-4.7826,-2.5227,11.7035;-3.794,-1.6221,10.5003;-3.7413,-3.7879,10.2562;-4.6626,-3.9005,9.6551;-3.6606,-4.6924,10.89;-2.5576,-3.7564,9.2964;-2.4737,-4.7197,8.7521;-1.6055,-3.6194,9.8417;-1.6805,-2.1847,7.7243;-1.0712,-.4931,5.9688;-.0455,-.3752,6.3798;-1.3927,.5225,5.6668;-.9663,-1.388,4.7247;-1.9796,-1.5518,4.3101;-.5978,-2.3752,5.0592;-.046,-.8559,3.6206;.0952,-1.6416,2.8502;.9575,-.6644,4.044;-.5533,.4151,2.9317;-.6387,1.2233,3.6727;-1.5807,.2293,2.5522;.3381,.8775,1.7817;.4136,.1038,.9983;-.0576,1.7961,1.3047;1.363,1.0952,2.1364;-.5808,-2.736,7.827;-2.0031,-.9914,7.039;-3.0709,-.7991,6.9017;-2.7718,-2.7041,8.4007;.7085,-1.3315,10.8735;.6221,-1.9457,11.7897;1.4985,-.576,11.0485;1.0369,-1.9894,10.0505;-.621,-.6833,10.5054;-1.3633,-1.4683,10.3059;-1.0282,-.1043,11.3538;-.5287,.2122,9.2742;.1114,-.2625,8.5116;-.0388,1.1732,9.5444;-1.9006,.5524,8.6838;-2.9244,.5104,9.3698;-1.829,1.2774,7.8294;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603570929125</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">0.006797991137 0.001388419599 0.030952368884 0.008703997137</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020068444 -0.004011317 0.000067970 0.000225068 0.000593623 0.000704159 0.001357537 0.001506838 0.001742496 0.002409066 0.003160739 0.003363199 0.004474253 0.004599918 0.005198551 0.007104023 0.007789530 0.008446237 0.009974868 0.010456901 0.011866369 0.014916864 0.018308882 0.018463873 0.022757921 0.023778886 0.024832320 0.027516872 0.031910392 0.033304050 0.033741539 0.034504026 0.039370007 0.041929906 0.044333622 0.045195966 0.050281982 0.050961148 0.051151631 0.052211074 0.053350971 0.054993460 0.057473949 0.059236519 0.062096199 0.063579952 0.065563707 0.066343772 0.067117344 0.073408649 0.076494196 0.077523196 0.077737439 0.080853966 0.081780611 0.084815091 0.089360367 0.099548732 0.100983220 0.102363098 0.113000834 0.114859602 0.117998920 0.119457592 0.126992231 0.131237221 0.134849330 0.141623535 0.146685497 0.147370420 0.150677950 0.154528308 0.165892527 0.170969810 0.174062385 0.189818536 0.192763996 0.199898955 0.202969694 0.204868364 0.214004793 0.216140607 0.230941781 0.249390175 0.255373330 0.295573538 0.317127018 0.356769240 0.361428178 0.412655260 0.429217383 0.498056188 0.544493597 0.560784498 0.611711048 0.637256358 0.646032431 0.675553719 0.746520414 0.748746623 0.768863950 0.777869876 0.787320413 0.788733994 0.792252388 0.793262764 0.798643419 0.809133875 0.817462452 0.821895577 0.828660289 0.838980590 0.839682806 0.841484008 0.871442572 0.890217601 0.891368522 0.896029548 0.909160847 0.919996660 0.921799764 0.923379138 0.934003342 0.976708029 1.458026542 1.554190166</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">45</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.83969556" y3="-2.53907703" z3="11.123423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.99924476" y3="-2.4918278" z3="11.84016387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.77996444" y3="-2.52877221" z3="11.70517253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.79119093" y3="-1.62659177" z3="10.50317348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.74050157" y3="-3.79187519" z3="10.25377425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.66182391" y3="-3.90134822" z3="9.65183175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.66164083" y3="-4.69803748" z3="10.88546635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.55609208" y3="-3.75970545" z3="9.29477377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.47247952" y3="-4.72241527" z3="8.74895029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.60423389" y3="-3.6245737" z3="9.84132239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.67788946" y3="-2.18699969" z3="7.7236602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.06708501" y3="-0.49734305" z3="5.96761313">
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                        </atom>
                        <atom elementType="H" id="a13" x3="-0.04225252" y3="-0.39593068" z3="6.37470346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.97487706" y3="-1.39016496" z3="4.71887642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.99320772" y3="-1.54700941" z3="4.30546203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.61691893" y3="-2.38146981" z3="5.04536632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.05913522" y3="-0.86275114" z3="3.60871138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.06420266" y3="-1.64086865" z3="2.83286428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.95370382" y3="-0.6781861" z3="4.02730149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.55217936" y3="0.41678506" z3="2.93053669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.6309702" y3="1.23099646" z3="3.67753765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.57673306" y3="0.25951402" z3="2.5588145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.33904162" y3="0.88147974" z3="1.78023151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.41055915" y3="0.10504094" z3="0.99138049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.03828792" y3="1.80605401" z3="1.31591286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.36533023" y3="1.07991718" z3="2.13323455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.57859246" y3="-2.73879631" z3="7.82657301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.00012265" y3="-0.99377255" z3="7.03765106">
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                        </atom>
                        <atom elementType="H" id="a30" x3="-3.0683585" y3="-0.80141057" z3="6.90057518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.76926468" y3="-2.7057007" z3="8.40074729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.7075293" y3="-1.31695033" z3="10.89271008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.61640904" y3="-1.92559397" z3="11.81245756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.49272179" y3="-0.55600023" z3="11.0695933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.04654165" y3="-1.97968539" z3="10.07671925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.62323575" y3="-0.67781797" z3="10.50914683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.36032427" y3="-1.46845662" z3="10.30798095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.04113344" y3="-0.09647523" z3="11.35034111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.5260913" y3="0.21086193" z3="9.27362145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.11320967" y3="-0.27041465" z3="8.51397202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.03342721" y3="1.17120459" z3="9.54057279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.89615098" y3="0.55257566" z3="8.68048993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.91991772" y3="0.51261169" z3="9.36495935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.82221386" y3="1.27544791" z3="7.82468954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.8397,-2.5391,11.1234;-2.9992,-2.4918,11.8402;-4.78,-2.5288,11.7052;-3.7912,-1.6266,10.5032;-3.7405,-3.7919,10.2538;-4.6618,-3.9013,9.6518;-3.6616,-4.698,10.8855;-2.5561,-3.7597,9.2948;-2.4725,-4.7224,8.749;-1.6042,-3.6246,9.8413;-1.6779,-2.187,7.7237;-1.0671,-.4973,5.9676;-.0423,-.3959,6.3747;-1.3824,.5229,5.6693;-.9749,-1.3902,4.7189;-1.9932,-1.547,4.3055;-.6169,-2.3815,5.0454;-.0591,-.8628,3.6087;.0642,-1.6409,2.8329;.9537,-.6782,4.0273;-.5522,.4168,2.9305;-.631,1.231,3.6775;-1.5767,.2595,2.5588;.339,.8815,1.7802;.4106,.105,.9914;-.0383,1.8061,1.3159;1.3653,1.0799,2.1332;-.5786,-2.7388,7.8266;-2.0001,-.9938,7.0377;-3.0684,-.8014,6.9006;-2.7693,-2.7057,8.4007;.7075,-1.317,10.8927;.6164,-1.9256,11.8125;1.4927,-.556,11.0696;1.0465,-1.9797,10.0767;-.6232,-.6778,10.5091;-1.3603,-1.4685,10.308;-1.0411,-.0965,11.3503;-.5261,.2109,9.2736;.1132,-.2704,8.514;-.0334,1.1712,9.5406;-1.8962,.5526,8.6805;-2.9199,.5126,9.365;-1.8222,1.2754,7.8247;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603551444132</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">0.009832524257 0.001716303479 0.027331274315 0.008703391112</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020066395 -0.005630304 0.000084679 0.000223043 0.000587369 0.000713048 0.001358493 0.001519382 0.001743195 0.002410252 0.003165504 0.003363364 0.004476512 0.004615693 0.005215835 0.007110113 0.007878135 0.008463139 0.010124202 0.010468570 0.011866481 0.015224333 0.018327392 0.018490085 0.022828354 0.023783212 0.024847432 0.027534640 0.031928899 0.033305028 0.033745537 0.034561699 0.039387444 0.041941415 0.044341439 0.045196756 0.050377597 0.050961746 0.051175884 0.052214253 0.053639017 0.055014397 0.057504269 0.059239668 0.062095739 0.063591387 0.065572368 0.066340927 0.067129091 0.073782679 0.076511490 0.077528506 0.077749945 0.080858151 0.082005588 0.084818458 0.089385722 0.099550030 0.100986114 0.102372934 0.112998288 0.114860841 0.117998386 0.120757649 0.127074672 0.131274111 0.134933318 0.143073139 0.146905685 0.148417622 0.150690273 0.154581946 0.167196437 0.171037923 0.174063082 0.189814464 0.192763782 0.199924289 0.203366980 0.205113530 0.215200620 0.217425129 0.232147010 0.249510701 0.255412943 0.295593696 0.317193759 0.356776245 0.361501560 0.412663523 0.429223007 0.498060781 0.544493063 0.560854787 0.611718943 0.637258701 0.646896281 0.676691342 0.746622414 0.748892034 0.768944739 0.778075864 0.787320847 0.788734143 0.792260170 0.793421913 0.799433413 0.810398761 0.817496626 0.822054625 0.828876891 0.839598218 0.841251715 0.841878368 0.874432221 0.890371646 0.891975778 0.896504959 0.909342771 0.920202812 0.921856860 0.923379306 0.938822832 0.976725092 1.458044101 1.554213633</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">46</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.83378265" y3="-2.5455828" z3="11.12596122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.991395" y3="-2.50132392" z3="11.8402834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.77226794" y3="-2.53558592" z3="11.71021813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.78611744" y3="-1.63154312" z3="10.50787017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.7380273" y3="-3.79614362" z3="10.25288102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.66032051" y3="-3.90230808" z3="9.65211776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.65956352" y3="-4.70429069" z3="10.88182096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.55513349" y3="-3.76267077" z3="9.29232296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.47231504" y3="-4.72433468" z3="8.74442883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.60238112" y3="-3.62867393" z3="9.83717207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.67837185" y3="-2.1883489" z3="7.72288464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.07004738" y3="-0.50321066" z3="5.96227799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.03995576" y3="-0.40694665" z3="6.36763114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.378356" y3="0.52072562" z3="5.67025429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.99227729" y3="-1.3883106" z3="4.70841665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.00992069" y3="-1.52488763" z3="4.29937264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.64370717" y3="-2.38615139" z3="5.03059961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.06905689" y3="-0.86579559" z3="3.60234921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.04789849" y3="-1.64824951" z3="2.81979407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.94275867" y3="-0.70551737" z3="4.01930382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.5457804" y3="0.42653423" z3="2.93471793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.60986634" y3="1.22960567" z3="3.68695636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.58175781" y3="0.26988138" z3="2.55831309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.3512146" y3="0.880271" z3="1.78508315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.40016524" y3="0.11741267" z3="0.99232242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.02361575" y3="1.81558907" z3="1.32241537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.38498999" y3="1.06865562" z3="2.13482382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.57889787" y3="-2.73938053" z3="7.82628871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.000748" y3="-0.99619316" z3="7.0357373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.06904698" y3="-0.80215693" z3="6.90040272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.76939191" y3="-2.70685894" z3="8.40069355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.70684013" y3="-1.30226408" z3="10.90806788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.61250214" y3="-1.90551789" z3="11.83083587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.48479174" y3="-0.53502296" z3="11.08659277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.05723226" y3="-1.96821813" z3="10.09947696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.62517846" y3="-0.67357623" z3="10.51049108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.35578312" y3="-1.46983084" z3="10.30806581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.0526502" y3="-0.0887131" z3="11.34506978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.52453262" y3="0.20885824" z3="9.27117366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.1133926" y3="-0.27803349" z3="8.51412403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.02857335" y3="1.16891175" z3="9.53405475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.89397273" y3="0.55142409" z3="8.67682993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.91820238" y3="0.51389571" z3="9.36121041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.8191527" y3="1.27326442" z3="7.82066495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.8338,-2.5456,11.126;-2.9914,-2.5013,11.8403;-4.7723,-2.5356,11.7102;-3.7861,-1.6315,10.5079;-3.738,-3.7961,10.2529;-4.6603,-3.9023,9.6521;-3.6596,-4.7043,10.8818;-2.5551,-3.7627,9.2923;-2.4723,-4.7243,8.7444;-1.6024,-3.6287,9.8372;-1.6784,-2.1883,7.7229;-1.07,-.5032,5.9623;-.04,-.4069,6.3676;-1.3784,.5207,5.6703;-.9923,-1.3883,4.7084;-2.0099,-1.5249,4.2994;-.6437,-2.3862,5.0306;-.0691,-.8658,3.6023;.0479,-1.6482,2.8198;.9428,-.7055,4.0193;-.5458,.4265,2.9347;-.6099,1.2296,3.687;-1.5818,.2699,2.5583;.3512,.8803,1.7851;.4002,.1174,.9923;-.0236,1.8156,1.3224;1.385,1.0687,2.1348;-.5789,-2.7394,7.8263;-2.0007,-.9962,7.0357;-3.069,-.8022,6.9004;-2.7694,-2.7069,8.4007;.7068,-1.3023,10.9081;.6125,-1.9055,11.8308;1.4848,-.535,11.0866;1.0572,-1.9682,10.0995;-.6252,-.6736,10.5105;-1.3558,-1.4698,10.3081;-1.0527,-.0887,11.3451;-.5245,.2089,9.2712;.1134,-.278,8.5141;-.0286,1.1689,9.5341;-1.894,.5514,8.6768;-2.9182,.5139,9.3612;-1.8192,1.2733,7.8207;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603567973081</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">0.010946781586 0.001715596505 0.029186146601 0.008704597901</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020088271 -0.004765178 0.000116765 0.000228188 0.000586353 0.000713278 0.001382293 0.001521514 0.001743136 0.002411182 0.003182741 0.003373992 0.004480263 0.004624187 0.005229389 0.007116809 0.007988528 0.008483292 0.010150935 0.010477409 0.011866631 0.015256113 0.018328172 0.018518591 0.022853145 0.023783008 0.024839747 0.027544698 0.031950423 0.033305764 0.033748417 0.034749949 0.039394793 0.041944309 0.044358797 0.045197026 0.050439668 0.050982227 0.051182327 0.052214275 0.053890086 0.055016689 0.057587629 0.059253872 0.062101528 0.063607546 0.065573074 0.066341994 0.067139680 0.074041532 0.076520455 0.077539683 0.077747116 0.080860543 0.082082249 0.084822468 0.089397673 0.099558703 0.100991319 0.102371927 0.113006791 0.114860841 0.117998499 0.122681601 0.127146538 0.131280380 0.135102450 0.144033347 0.146959981 0.150133499 0.150805492 0.154750428 0.167786092 0.171209366 0.174071359 0.189850643 0.192781452 0.199980025 0.203526888 0.205399940 0.215357073 0.219675855 0.233940267 0.249668405 0.255429823 0.295598245 0.317209641 0.356792146 0.361567329 0.412681561 0.429269048 0.498131416 0.544494001 0.561113269 0.611752365 0.637259655 0.647578028 0.677462765 0.746853098 0.749238499 0.769082987 0.778820259 0.787324193 0.788736266 0.792265708 0.793739395 0.800391444 0.811019749 0.817502608 0.822798064 0.828932951 0.839612200 0.841448118 0.844936791 0.877677419 0.890459698 0.892813444 0.897053154 0.909339461 0.920222938 0.921862633 0.923379894 0.945970671 0.976761916 1.458047716 1.554213829</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">47</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.82588394" y3="-2.55278666" z3="11.12989605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.98036586" y3="-2.51037148" z3="11.84062554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.76187575" y3="-2.54452273" z3="11.71817351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.78124095" y3="-1.63711728" z3="10.51407756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.73360971" y3="-3.80098802" z3="10.25311756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65799854" y3="-3.90524455" z3="9.65522226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.65314099" y3="-4.71092213" z3="10.87923034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.55404101" y3="-3.76498498" z3="9.28874537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.47332982" y3="-4.72514315" z3="8.73823827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.59951305" y3="-3.63256606" z3="9.83085336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.68178266" y3="-2.18813319" z3="7.71970555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.07631574" y3="-0.50269138" z3="5.95907039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.04613641" y3="-0.41420922" z3="6.35964645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.38120844" y3="0.52283259" z3="5.67091015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.00477221" y3="-1.3866642" z3="4.70350215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.02587393" y3="-1.51586092" z3="4.29097541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.66799338" y3="-2.38790857" z3="5.02165284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.07693386" y3="-0.87403574" z3="3.59731347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.01977557" y3="-1.64549142" z3="2.81227406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.94113408" y3="-0.72451194" z3="4.01418944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.54117955" y3="0.42767899" z3="2.93448763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.59064586" y3="1.23168711" z3="3.69034096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.57323544" y3="0.29906752" z3="2.56476605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.35832934" y3="0.88117302" z3="1.78597474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.40383176" y3="0.113031" z3="0.98687555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.00486682" y3="1.82283307" z3="1.33488112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.39251957" y3="1.04631638" z3="2.13709423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.58165133" y3="-2.73876977" z3="7.82102722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.00637039" y3="-0.99679557" z3="7.03252237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.07443245" y3="-0.8024535" z3="6.8993415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.77101656" y3="-2.70693867" z3="8.40062836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.70601013" y3="-1.28754121" z3="10.92058908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.61063365" y3="-1.8871002" z3="11.84530611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.47602425" y3="-0.51293714" z3="11.10106433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.06924341" y3="-1.9530108" z3="10.11817635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.62752316" y3="-0.67293739" z3="10.51068179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.34911375" y3="-1.47604326" z3="10.30615665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.06516668" y3="-0.08860386" z3="11.33971164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.52501574" y3="0.20548046" z3="9.26912156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.10927581" y3="-0.28649133" z3="8.51255561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.0241335" y3="1.1638816" z3="9.52884107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.89370709" y3="0.55412269" z3="8.67627197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.91835624" y3="0.5213722" z3="9.36058072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.81644218" y3="1.27368699" z3="7.81795651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.8259,-2.5528,11.1299;-2.9804,-2.5104,11.8406;-4.7619,-2.5445,11.7182;-3.7812,-1.6371,10.5141;-3.7336,-3.801,10.2531;-4.658,-3.9052,9.6552;-3.6531,-4.7109,10.8792;-2.554,-3.765,9.2887;-2.4733,-4.7251,8.7382;-1.5995,-3.6326,9.8309;-1.6818,-2.1881,7.7197;-1.0763,-.5027,5.9591;-.0461,-.4142,6.3596;-1.3812,.5228,5.6709;-1.0048,-1.3867,4.7035;-2.0259,-1.5159,4.291;-.668,-2.3879,5.0217;-.0769,-.874,3.5973;.0198,-1.6455,2.8123;.9411,-.7245,4.0142;-.5412,.4277,2.9345;-.5906,1.2317,3.6903;-1.5732,.2991,2.5648;.3583,.8812,1.786;.4038,.113,.9869;.0049,1.8228,1.3349;1.3925,1.0463,2.1371;-.5817,-2.7388,7.821;-2.0064,-.9968,7.0325;-3.0744,-.8025,6.8993;-2.771,-2.7069,8.4006;.706,-1.2875,10.9206;.6106,-1.8871,11.8453;1.476,-.5129,11.1011;1.0692,-1.953,10.1182;-.6275,-.6729,10.5107;-1.3491,-1.476,10.3062;-1.0652,-.0886,11.3397;-.525,.2055,9.2691;.1093,-.2865,8.5126;-.0241,1.1639,9.5288;-1.8937,.5541,8.6763;-2.9184,.5214,9.3606;-1.8164,1.2737,7.818;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603626793504</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">0.006885215168 0.001282821943 0.026614733813 0.008704303878</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020093452 -0.002826451 0.000113121 0.000239509 0.000585884 0.000712875 0.001378024 0.001520644 0.001743722 0.002407532 0.003181346 0.003370302 0.004483374 0.004623611 0.005235352 0.007159795 0.008013831 0.008479576 0.010153321 0.010477662 0.011866748 0.015257179 0.018345795 0.018526675 0.022875702 0.023783546 0.024848965 0.027544052 0.031955762 0.033318542 0.033751106 0.035042510 0.039394192 0.041944993 0.044378755 0.045197144 0.050460647 0.051022610 0.051185435 0.052221074 0.053945102 0.055020732 0.057577200 0.059252249 0.062100277 0.063608292 0.065585702 0.066343650 0.067146547 0.074135302 0.076530379 0.077540926 0.077752427 0.080860272 0.082086588 0.084823504 0.089447677 0.099708295 0.101047876 0.102374864 0.113017800 0.114861029 0.117999577 0.124268811 0.127228626 0.131281327 0.135246073 0.144508652 0.146969785 0.150521574 0.151839852 0.155218105 0.167748782 0.171283620 0.174079166 0.189887808 0.192815673 0.200190800 0.203587160 0.205621045 0.215404137 0.220460090 0.234912828 0.249763538 0.255450997 0.295614690 0.317247556 0.356928360 0.361817915 0.412727347 0.429325744 0.498159568 0.544504288 0.561144131 0.611751758 0.637261066 0.647878257 0.677632171 0.747279933 0.749659696 0.769216490 0.779852259 0.787333573 0.788737735 0.792269076 0.794188174 0.801418873 0.811273904 0.817504900 0.824002266 0.828937486 0.839613851 0.841457008 0.846985745 0.879882024 0.890463554 0.893386182 0.897564246 0.909355375 0.920226053 0.921867888 0.923386017 0.949947717 0.976827098 1.458138113 1.554235429</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">48</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.8166207" y3="-2.55997099" z3="11.13470366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.96776898" y3="-2.51815723" z3="11.8418956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.75004404" y3="-2.55400456" z3="11.72740536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.77571232" y3="-1.64294721" z3="10.52063253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.7273129" y3="-3.80608787" z3="10.25440625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65465008" y3="-3.91000027" z3="9.66088509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.64280131" y3="-4.71725111" z3="10.87817783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.55246586" y3="-3.76705271" z3="9.28429062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.47394951" y3="-4.72582821" z3="8.73081337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.59536386" y3="-3.63598347" z3="9.82232316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.68788791" y3="-2.18671772" z3="7.7146553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.08782302" y3="-0.50061013" z3="5.95419979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.05686051" y3="-0.41380715" z3="6.35300672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.39347449" y3="0.52559644" z3="5.66568744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.02224007" y3="-1.38459528" z3="4.69847774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.04392577" y3="-1.50609201" z3="4.28783002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.68979974" y3="-2.38922502" z3="5.01805184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.08922453" y3="-0.87451843" z3="3.59396146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.00448384" y3="-1.65203735" z3="2.80442401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.92917702" y3="-0.74505623" z3="4.01021785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.5274774" y3="0.43530439" z3="2.94023334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.5678118" y3="1.23650296" z3="3.70043622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.56446088" y3="0.31979624" z3="2.56710167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.37780442" y3="0.87300003" z3="1.79118012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.40032593" y3="0.114462" z3="0.99075127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.03148156" y3="1.82387176" z3="1.33859138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.41694166" y3="1.02287655" z3="2.13919587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.58734699" y3="-2.73764696" z3="7.81028438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.01476766" y3="-0.99450422" z3="7.03036543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.08360029" y3="-0.79870636" z3="6.90203595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.77399561" y3="-2.70676994" z3="8.39988724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.70723036" y3="-1.27555004" z3="10.9284285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.60958305" y3="-1.87437774" z3="11.85377928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.47127013" y3="-0.4949861" z3="11.11249631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.0802619" y3="-1.94124378" z3="10.12982476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.62892608" y3="-0.67042186" z3="10.50905304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.34514825" y3="-1.47932007" z3="10.30254615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.07596051" y3="-0.08749503" z3="11.333672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.5265409" y3="0.20548285" z3="9.2658798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.10417095" y3="-0.2903894" z3="8.50851355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.02258444" y3="1.16270333" z3="9.52301128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.89576973" y3="0.55549674" z3="8.67676424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.91752827" y3="0.52079" z3="9.36332523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.82124818" y3="1.27485846" z3="7.81897023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.8166,-2.56,11.1347;-2.9678,-2.5182,11.8419;-4.75,-2.554,11.7274;-3.7757,-1.6429,10.5206;-3.7273,-3.8061,10.2544;-4.6547,-3.91,9.6609;-3.6428,-4.7173,10.8782;-2.5525,-3.7671,9.2843;-2.4739,-4.7258,8.7308;-1.5954,-3.636,9.8223;-1.6879,-2.1867,7.7147;-1.0878,-.5006,5.9542;-.0569,-.4138,6.353;-1.3935,.5256,5.6657;-1.0222,-1.3846,4.6985;-2.0439,-1.5061,4.2878;-.6898,-2.3892,5.0181;-.0892,-.8745,3.594;.0045,-1.652,2.8044;.9292,-.7451,4.0102;-.5275,.4353,2.9402;-.5678,1.2365,3.7004;-1.5645,.3198,2.5671;.3778,.873,1.7912;.4003,.1145,.9908;.0315,1.8239,1.3386;1.4169,1.0229,2.1392;-.5873,-2.7376,7.8103;-2.0148,-.9945,7.0304;-3.0836,-.7987,6.902;-2.774,-2.7068,8.3999;.7072,-1.2756,10.9284;.6096,-1.8744,11.8538;1.4713,-.495,11.1125;1.0803,-1.9412,10.1298;-.6289,-.6704,10.5091;-1.3451,-1.4793,10.3025;-1.076,-.0875,11.3337;-.5265,.2055,9.2659;.1042,-.2904,8.5085;-.0226,1.1627,9.523;-1.8958,.5555,8.6768;-2.9175,.5208,9.3633;-1.8212,1.2749,7.819;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603663732351</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">0.005561377934 0.001095439505 0.038421016565 0.008702568751</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020093663 -0.002504427 0.000154880 0.000243340 0.000588340 0.000716791 0.001371478 0.001519576 0.001747345 0.002407087 0.003191679 0.003368871 0.004482973 0.004623019 0.005233820 0.007180295 0.008018064 0.008486221 0.010190046 0.010501762 0.011867131 0.015330615 0.018378766 0.018531979 0.022958176 0.023783753 0.024954245 0.027552300 0.031965368 0.033340440 0.033752952 0.035508683 0.039400084 0.041944999 0.044398481 0.045197252 0.050458374 0.051047306 0.051191631 0.052233347 0.053945506 0.055020202 0.057577336 0.059255839 0.062118527 0.063644458 0.065638375 0.066346798 0.067159018 0.074208613 0.076556005 0.077575657 0.077759509 0.080863005 0.082118571 0.084823565 0.089470148 0.100064914 0.101309966 0.102378600 0.113019884 0.114861225 0.118000135 0.125632847 0.127385329 0.131281177 0.135341956 0.144745578 0.146983218 0.150526479 0.152382024 0.155456853 0.167848729 0.171281310 0.174080728 0.189894327 0.192825309 0.200505436 0.203612298 0.205724476 0.215433195 0.220660999 0.235146168 0.249797064 0.255470757 0.295620942 0.317249680 0.357027306 0.361906969 0.412737601 0.429375234 0.498187321 0.544519128 0.561168491 0.611916761 0.637261999 0.648013895 0.677680697 0.747517336 0.749947572 0.769301646 0.780948484 0.787340781 0.788737697 0.792269175 0.794555620 0.802148723 0.811282360 0.817506144 0.826395338 0.829012596 0.839614053 0.841474648 0.847924023 0.881059838 0.890466340 0.893848863 0.897887642 0.909481093 0.920232719 0.921869932 0.923427189 0.951242871 0.976826342 1.458261763 1.554282327</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">49</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.80578708" y3="-2.56687167" z3="11.14056937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.95220974" y3="-2.52556911" z3="11.84145239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.73469667" y3="-2.56349391" z3="11.73982744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.7705644" y3="-1.64844003" z3="10.52817063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.72079898" y3="-3.81090828" z3="10.25728117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65189994" y3="-3.9148865" z3="9.669896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.63076195" y3="-4.7232433" z3="10.87861706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.55231396" y3="-3.76837688" z3="9.27968321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.47680602" y3="-4.72550694" z3="8.72299621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.59181214" y3="-3.63829212" z3="9.81168528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.69716283" y3="-2.18354847" z3="7.71025369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.10343234" y3="-0.49518279" z3="5.95075897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.0710808" y3="-0.40274418" z3="6.34859535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.41000279" y3="0.52895184" z3="5.66313328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.03499168" y3="-1.38021952" z3="4.69607003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.05332754" y3="-1.493083" z3="4.27694054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.71470462" y3="-2.38547406" z3="5.01773128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.0913057" y3="-0.88245085" z3="3.59666615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.01128194" y3="-1.65207171" z3="2.80640087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.92835813" y3="-0.76288855" z3="4.01668989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.52085347" y3="0.43691259" z3="2.94202036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.54462294" y3="1.23440986" z3="3.70218497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.56093377" y3="0.33193551" z3="2.57228903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.39119164" y3="0.86896935" z3="1.79497773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.41030995" y3="0.10824408" z3="0.98962185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.06990257" y3="1.82517865" z3="1.35365181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.43160095" y3="0.99878326" z3="2.14581114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.59581551" y3="-2.73373984" z3="7.79978054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.02727182" y3="-0.99015181" z3="7.02942427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.09635777" y3="-0.79402147" z3="6.90539407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.77960093" y3="-2.70570818" z3="8.39949727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.70919137" y3="-1.26641502" z3="10.92785761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.61394559" y3="-1.86582445" z3="11.85256972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.46543391" y3="-0.47999495" z3="11.1143727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.09024001" y3="-1.92835383" z3="10.1304833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.62990554" y3="-0.67180957" z3="10.50553175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.33832705" y3="-1.48589823" z3="10.29827331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.08172838" y3="-0.08979283" z3="11.32904613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.53056355" y3="0.20397337" z3="9.26236484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.09847555" y3="-0.29077926" z3="8.5035999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.02553769" y3="1.16080897" z3="9.51873961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.90119833" y3="0.55589338" z3="8.67635184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.92263113" y3="0.52378396" z3="9.36570436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.82672247" y3="1.27728381" z3="7.81940594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.8058,-2.5669,11.1406;-2.9522,-2.5256,11.8415;-4.7347,-2.5635,11.7398;-3.7706,-1.6484,10.5282;-3.7208,-3.8109,10.2573;-4.6519,-3.9149,9.6699;-3.6308,-4.7232,10.8786;-2.5523,-3.7684,9.2797;-2.4768,-4.7255,8.723;-1.5918,-3.6383,9.8117;-1.6972,-2.1835,7.7103;-1.1034,-.4952,5.9508;-.0711,-.4027,6.3486;-1.41,.529,5.6631;-1.035,-1.3802,4.6961;-2.0533,-1.4931,4.2769;-.7147,-2.3855,5.0177;-.0913,-.8825,3.5967;-.0113,-1.6521,2.8064;.9284,-.7629,4.0167;-.5209,.4369,2.942;-.5446,1.2344,3.7022;-1.5609,.3319,2.5723;.3912,.869,1.795;.4103,.1082,.9896;.0699,1.8252,1.3537;1.4316,.9988,2.1458;-.5958,-2.7337,7.7998;-2.0273,-.9902,7.0294;-3.0964,-.794,6.9054;-2.7796,-2.7057,8.3995;.7092,-1.2664,10.9279;.6139,-1.8658,11.8526;1.4654,-.48,11.1144;1.0902,-1.9284,10.1305;-.6299,-.6718,10.5055;-1.3383,-1.4859,10.2983;-1.0817,-.0898,11.329;-.5306,.204,9.2624;.0985,-.2908,8.5036;-.0255,1.1608,9.5187;-1.9012,.5559,8.6764;-2.9226,.5238,9.3657;-1.8267,1.2773,7.8194;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603682899635</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">0.007467277374 0.001165471408 0.024429404458 0.008703972244</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020092216 -0.002981971 0.000153345 0.000245583 0.000596616 0.000718166 0.001371347 0.001516630 0.001756725 0.002409629 0.003206198 0.003370907 0.004482948 0.004626120 0.005232295 0.007180632 0.008017915 0.008488342 0.010213779 0.010521735 0.011868487 0.015384076 0.018395970 0.018538228 0.023179934 0.023787621 0.025081664 0.027560019 0.031975973 0.033359485 0.033752991 0.036222141 0.039410921 0.041946430 0.044410840 0.045197545 0.050476582 0.051044873 0.051201007 0.052275070 0.053966607 0.055021306 0.057609849 0.059266104 0.062130692 0.063685643 0.065796819 0.066353973 0.067215240 0.074205213 0.076588899 0.077699546 0.077758978 0.080870252 0.082264757 0.084824417 0.089472646 0.100363158 0.102142176 0.102378269 0.113020904 0.114861424 0.118000233 0.126735158 0.128116038 0.131283087 0.135577484 0.144916539 0.147002882 0.150526729 0.152623375 0.155609233 0.168162443 0.171289596 0.174081399 0.189895750 0.192827138 0.201047686 0.203647904 0.205787820 0.215483803 0.220662676 0.235173528 0.249813832 0.255496569 0.295630532 0.317255488 0.357081236 0.361947780 0.412737736 0.429373691 0.498230362 0.544541582 0.561463476 0.612095072 0.637278525 0.648036015 0.677837123 0.747780707 0.750467084 0.769327350 0.781630586 0.787347627 0.788738931 0.792269951 0.794899584 0.802809171 0.811304199 0.817508065 0.828491664 0.831178104 0.839614225 0.841488965 0.848283868 0.882118874 0.890512026 0.894099919 0.897984714 0.909479356 0.920503037 0.921945226 0.923471954 0.951311341 0.976856478 1.458403276 1.554329091</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">50</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.79524236" y3="-2.57275686" z3="11.14630751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.93715129" y3="-2.53151628" z3="11.8420068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.72047102" y3="-2.57197539" z3="11.75162949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.76519507" y3="-1.65315284" z3="10.53536317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.71450056" y3="-3.81499395" z3="10.26006625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.64932735" y3="-3.91900531" z3="9.67851794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.61950415" y3="-4.72834714" z3="10.87921578">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-2.55221002" y3="-3.76965973" z3="9.2752053">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-2.48035926" y3="-4.72529155" z3="8.71556152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58847073" y3="-3.64109293" z3="9.80174347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.06787718" y3="-1.49016941" z3="4.27311037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.09840987" y3="-0.88378737" z3="3.60031313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.01829487" y3="-1.65795016" z3="2.80816202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.91979839" y3="-0.77865038" z3="4.02434215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.5038373" y3="0.43747698" z3="2.94921431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.52487577" y3="1.2403897" z3="3.71156972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.41257068" y3="0.10329824" z3="0.9972954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.08979079" y3="1.82168291" z3="1.35414752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.45603035" y3="0.97538233" z3="2.14794377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="-3.10878723" y3="-0.79042658" z3="6.90849307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.78448694" y3="-2.70469409" z3="8.3989691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.71183859" y3="-1.25916162" z3="10.92379041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.61955268" y3="-1.86117372" z3="11.84717236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.46315726" y3="-0.46787928" z3="11.11282002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.09884412" y3="-1.91675896" z3="10.12559804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.63055589" y3="-0.67270568" z3="10.50057821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.3345728" y3="-1.49121212" z3="10.29200675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.08727233" y3="-0.09568213" z3="11.32373083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.53554228" y3="0.20432858" z3="9.25805668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.09096683" y3="-0.29153897" z3="8.49686703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.02887595" y3="1.16081138" z3="9.51368728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.90810069" y3="0.55713005" z3="8.67690425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.92659025" y3="0.52340668" z3="9.36943712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.83600308" y3="1.27971269" z3="7.82113227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7952,-2.5728,11.1463;-2.9372,-2.5315,11.842;-4.7205,-2.572,11.7516;-3.7652,-1.6532,10.5354;-3.7145,-3.815,10.2601;-4.6493,-3.919,9.6785;-3.6195,-4.7283,10.8792;-2.5522,-3.7697,9.2752;-2.4804,-4.7253,8.7156;-1.5885,-3.6411,9.8017;-1.7055,-2.1798,7.7064;-1.1188,-.488,5.9484;-.0873,-.3918,6.3435;-1.4341,.5352,5.6562;-1.0493,-1.3766,4.6962;-2.0679,-1.4902,4.2731;-.7302,-2.383,5.0222;-.0984,-.8838,3.6003;-.0183,-1.658,2.8082;.9198,-.7787,4.0243;-.5038,.4375,2.9492;-.5249,1.2404,3.7116;-1.5398,.3556,2.5771;.4128,.8579,1.802;.4126,.1033,.9973;.0898,1.8217,1.3541;1.456,.9754,2.1479;-.603,-2.7287,7.7904;-2.0392,-.9855,7.029;-3.1088,-.7904,6.9085;-2.7845,-2.7047,8.399;.7118,-1.2592,10.9238;.6196,-1.8612,11.8472;1.4632,-.4679,11.1128;1.0988,-1.9168,10.1256;-.6306,-.6727,10.5006;-1.3346,-1.4912,10.292;-1.0873,-.0957,11.3237;-.5355,.2043,9.2581;.091,-.2915,8.4969;-.0289,1.1608,9.5137;-1.9081,.5571,8.6769;-2.9266,.5234,9.3694;-1.836,1.2797,7.8211;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603698037846</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">0.009877647547 0.001342017764 0.043609188042 0.008704319982</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020099891 -0.003651626 0.000150142 0.000251309 0.000599053 0.000716549 0.001368092 0.001518324 0.001767741 0.002422977 0.003215044 0.003377369 0.004482484 0.004641582 0.005236074 0.007247787 0.008022345 0.008493694 0.010223185 0.010520556 0.011869722 0.015410210 0.018396783 0.018539613 0.023368325 0.023792267 0.025172338 0.027560536 0.031984697 0.033362775 0.033752634 0.036904477 0.039416716 0.041948132 0.044412973 0.045197682 0.050556849 0.051063113 0.051202706 0.052311550 0.054025388 0.055023829 0.057616167 0.059274328 0.062160601 0.063682258 0.065909062 0.066353670 0.067388149 0.074217732 0.076605396 0.077738429 0.077885612 0.080882819 0.082623737 0.084829030 0.089477688 0.100455475 0.102369403 0.103316280 0.113021849 0.114861622 0.118000371 0.127007466 0.130110527 0.131311832 0.136298593 0.145036217 0.147046752 0.150528352 0.152734061 0.155595285 0.168228528 0.171309699 0.174082320 0.189899412 0.192855944 0.201603175 0.203714093 0.205820177 0.215519001 0.220829887 0.235461902 0.249830967 0.255514639 0.295640657 0.317319876 0.357085070 0.362006823 0.412763708 0.429413709 0.498339194 0.544554465 0.561839606 0.612284449 0.637286810 0.648036784 0.678192139 0.747883949 0.750909377 0.769332319 0.782011013 0.787353406 0.788741927 0.792279860 0.795125542 0.803091206 0.811482981 0.817508632 0.828601950 0.837903663 0.839622227 0.841580915 0.848288033 0.883356382 0.890554262 0.894338449 0.898019462 0.909514029 0.921237121 0.922438011 0.923655432 0.951312979 0.977011267 1.458417514 1.554337366</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">51</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.78465922" y3="-2.57894531" z3="11.15277035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.92245087" y3="-2.53865821" z3="11.84345312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.70619486" y3="-2.5802433" z3="11.76373972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.75888431" y3="-1.65793576" z3="10.54371924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.70855275" y3="-3.81899845" z3="10.26296376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.6469484" y3="-3.92223257" z3="9.6871018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.60908694" y3="-4.73376496" z3="10.8793307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.55249169" y3="-3.77081557" z3="9.27087483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.48404095" y3="-4.72510159" z3="8.70826281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58543704" y3="-3.64363794" z3="9.79157645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.71534246" y3="-2.17660644" z3="7.7015515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.13616624" y3="-0.48237643" z3="5.94476667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.10397696" y3="-0.37809132" z3="6.34115637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.45348955" y3="0.53758871" z3="5.65201783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.06030823" y3="-1.37463467" z3="4.6950522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.07595178" y3="-1.48395341" z3="4.26828609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.74610053" y3="-2.38059717" z3="5.02476512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.10082959" y3="-0.88556924" z3="3.60417489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.02698253" y3="-1.65559173" z3="2.8111396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.91762044" y3="-0.78795428" z3="4.03178304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.49548484" y3="0.44462065" z3="2.95373616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.49981216" y3="1.23937745" z3="3.7158665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.53909266" y3="0.36324518" z3="2.58096509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.42610351" y3="0.85116704" z3="1.80577258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.4230353" y3="0.09054329" z3="0.9992983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.13339998" y3="1.81630427" z3="1.36597043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.47038354" y3="0.95218019" z3="2.15756955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.61193913" y3="-2.72494877" z3="7.77886583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.05307195" y3="-0.98156467" z3="7.02750083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.12339743" y3="-0.78588347" z3="6.91260072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.79035629" y3="-2.70366918" z3="8.39880779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.71580389" y3="-1.25366576" z3="10.91694413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.62516614" y3="-1.85931853" z3="11.83855571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.46304276" y3="-0.45902196" z3="11.10917946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.10734332" y3="-1.90773492" z3="10.11768867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.62997898" y3="-0.67231152" z3="10.49461404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.33000971" y3="-1.49382319" z3="10.28473358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.08933044" y3="-0.09821592" z3="11.31900729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.5406663" y3="0.20754105" z3="9.25389401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.08280726" y3="-0.2846854" z3="8.48883265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.03516017" y3="1.16406633" z3="9.50973653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.9159711" y3="0.55904861" z3="8.68032443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.93061104" y3="0.52128967" z3="9.37760223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.85029082" y3="1.28296655" z3="7.82582027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7847,-2.5789,11.1528;-2.9225,-2.5387,11.8435;-4.7062,-2.5802,11.7637;-3.7589,-1.6579,10.5437;-3.7086,-3.819,10.263;-4.6469,-3.9222,9.6871;-3.6091,-4.7338,10.8793;-2.5525,-3.7708,9.2709;-2.484,-4.7251,8.7083;-1.5854,-3.6436,9.7916;-1.7153,-2.1766,7.7016;-1.1362,-.4824,5.9448;-.104,-.3781,6.3412;-1.4535,.5376,5.652;-1.0603,-1.3746,4.6951;-2.076,-1.484,4.2683;-.7461,-2.3806,5.0248;-.1008,-.8856,3.6042;-.027,-1.6556,2.8111;.9176,-.788,4.0318;-.4955,.4446,2.9537;-.4998,1.2394,3.7159;-1.5391,.3632,2.581;.4261,.8512,1.8058;.423,.0905,.9993;.1334,1.8163,1.366;1.4704,.9522,2.1576;-.6119,-2.7249,7.7789;-2.0531,-.9816,7.0275;-3.1234,-.7859,6.9126;-2.7904,-2.7037,8.3988;.7158,-1.2537,10.9169;.6252,-1.8593,11.8386;1.463,-.459,11.1092;1.1073,-1.9077,10.1177;-.63,-.6723,10.4946;-1.33,-1.4938,10.2847;-1.0893,-.0982,11.319;-.5407,.2075,9.2539;.0828,-.2847,8.4888;-.0352,1.1641,9.5097;-1.916,.559,8.6803;-2.9306,.5213,9.3776;-1.8503,1.283,7.8258;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603722693331</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">0.008126528874 0.001360724843 0.024119989394 0.008704746020</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020121512 -0.003306489 0.000173858 0.000250223 0.000605031 0.000715748 0.001366240 0.001516741 0.001767978 0.002419574 0.003215486 0.003378703 0.004485465 0.004654523 0.005242915 0.007282966 0.008031869 0.008523896 0.010302518 0.010548806 0.011870135 0.015406214 0.018406686 0.018540587 0.023456691 0.023796824 0.025165299 0.027560511 0.031983658 0.033363218 0.033752458 0.037162419 0.039419077 0.041949607 0.044413189 0.045198012 0.050629559 0.051117808 0.051203037 0.052332401 0.054100060 0.055025325 0.057632949 0.059288604 0.062171768 0.063695062 0.065975910 0.066357098 0.067577617 0.074309144 0.076607345 0.077741565 0.078025368 0.080886524 0.083057903 0.084838709 0.089506640 0.100472394 0.102372183 0.104115684 0.113023388 0.114861742 0.118000826 0.127062756 0.131158037 0.131819196 0.138027918 0.145105278 0.147113278 0.150576067 0.152793328 0.155630293 0.168232311 0.171313829 0.174083919 0.189899016 0.192913625 0.201891666 0.203801638 0.205832554 0.215521028 0.221095720 0.236185149 0.249866818 0.255536632 0.295654895 0.317387779 0.357207912 0.362227019 0.412803578 0.429480676 0.498484451 0.544555340 0.562049330 0.612316947 0.637291598 0.648162184 0.678525814 0.747899050 0.751318698 0.769332742 0.782146240 0.787353664 0.788748566 0.792296181 0.795238299 0.803213196 0.811644514 0.817508970 0.828602287 0.839614248 0.841403753 0.844366381 0.848738437 0.884707725 0.890578205 0.894492680 0.898027497 0.909884801 0.921548039 0.923419832 0.925548450 0.951538243 0.977200452 1.458473450 1.554339726</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">52</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.77412386" y3="-2.58537867" z3="11.15886268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.90725327" y3="-2.54720393" z3="11.8434413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.69122869" y3="-2.5884388" z3="11.77612049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.75276981" y3="-1.66257894" z3="10.55231002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.70378884" y3="-3.82285852" z3="10.26519494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.64576159" y3="-3.92461347" z3="9.69499871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.60019993" y3="-4.73937694" z3="10.87828704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.55382518" y3="-3.7716588" z3="9.26618456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.48848485" y3="-4.72437691" z3="8.70055455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58365439" y3="-3.64558402" z3="9.78139784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.72567572" y3="-2.17260043" z3="7.69750769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.15184773" y3="-0.47364881" z3="5.94416513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.12082954" y3="-0.36204986" z3="6.3388738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.47740384" y3="0.54367818" z3="5.64710543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.07014845" y3="-1.36922232" z3="4.69770348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.08284115" y3="-1.47932658" z3="4.26041298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.76181457" y3="-2.37415065" z3="5.03330051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.1023783" y3="-0.89080131" z3="3.6114487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.03015281" y3="-1.66206303" z3="2.8185576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.91387562" y3="-0.80141762" z3="4.04500753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.48282285" y3="0.43946666" z3="2.95817825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.48538601" y3="1.2420145" z3="3.72021177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.52058495" y3="0.37923931" z3="2.5864349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.44740348" y3="0.83977887" z3="1.81432961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.43068269" y3="0.08739764" z3="1.00759801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.15174415" y3="1.8116823" z3="1.36860643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.49166086" y3="0.9280602" z3="2.16236321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.62184174" y3="-2.72083778" z3="7.76757244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.06626868" y3="-0.97553062" z3="7.02823764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.13684379" y3="-0.78047268" z3="6.91663165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.79693328" y3="-2.70210494" z3="8.39837307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.72013217" y3="-1.24819874" z3="10.90678039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.63554051" y3="-1.8567543" z3="11.82636479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.46169359" y3="-0.44967396" z3="11.10029416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.11465279" y3="-1.8966928" z3="10.10462483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.62915584" y3="-0.67445728" z3="10.48907898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.32417301" y3="-1.49929162" z3="10.27926009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.08918568" y3="-0.10393224" z3="11.31582731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.54685069" y3="0.20860333" z3="9.25015009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.07548862" y3="-0.28016913" z3="8.48155647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.0418437" y3="1.16572734" z3="9.50663615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.92515873" y3="0.56009468" z3="8.68148016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.93873165" y3="0.52217348" z3="9.38226623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.86127318" y3="1.28693651" z3="7.82808126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7741,-2.5854,11.1589;-2.9073,-2.5472,11.8434;-4.6912,-2.5884,11.7761;-3.7528,-1.6626,10.5523;-3.7038,-3.8229,10.2652;-4.6458,-3.9246,9.695;-3.6002,-4.7394,10.8783;-2.5538,-3.7717,9.2662;-2.4885,-4.7244,8.7006;-1.5837,-3.6456,9.7814;-1.7257,-2.1726,7.6975;-1.1518,-.4736,5.9442;-.1208,-.362,6.3389;-1.4774,.5437,5.6471;-1.0701,-1.3692,4.6977;-2.0828,-1.4793,4.2604;-.7618,-2.3742,5.0333;-.1024,-.8908,3.6114;-.0302,-1.6621,2.8186;.9139,-.8014,4.045;-.4828,.4395,2.9582;-.4854,1.242,3.7202;-1.5206,.3792,2.5864;.4474,.8398,1.8143;.4307,.0874,1.0076;.1517,1.8117,1.3686;1.4917,.9281,2.1624;-.6218,-2.7208,7.7676;-2.0663,-.9755,7.0282;-3.1368,-.7805,6.9166;-2.7969,-2.7021,8.3984;.7201,-1.2482,10.9068;.6355,-1.8568,11.8264;1.4617,-.4497,11.1003;1.1147,-1.8967,10.1046;-.6292,-.6745,10.4891;-1.3242,-1.4993,10.2793;-1.0892,-.1039,11.3158;-.5469,.2086,9.2502;.0755,-.2802,8.4816;-.0418,1.1657,9.5066;-1.9252,.5601,8.6815;-2.9387,.5222,9.3823;-1.8613,1.2869,7.8281;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603760074989</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">0.006747889056 0.001158341681 0.034412739096 0.008702866486</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020136378 -0.002231096 0.000168422 0.000251350 0.000606403 0.000715497 0.001364527 0.001515939 0.001768313 0.002418165 0.003216050 0.003384913 0.004490633 0.004655897 0.005240658 0.007284756 0.008038332 0.008534175 0.010343372 0.010589372 0.011870289 0.015414149 0.018415994 0.018552149 0.023451109 0.023795631 0.025178105 0.027560852 0.031986638 0.033378524 0.033752080 0.037217059 0.039419269 0.041949386 0.044421296 0.045198190 0.050662850 0.051151009 0.051203575 0.052335847 0.054156887 0.055025491 0.057630576 0.059289583 0.062173831 0.063711602 0.065977586 0.066363998 0.067697397 0.074445357 0.076610555 0.077763624 0.078082239 0.080889358 0.083345493 0.084859164 0.089604008 0.100476843 0.102380929 0.104452388 0.113025724 0.114861877 0.118000860 0.127072257 0.131205535 0.132404907 0.139834214 0.145109442 0.147165511 0.150750100 0.152809029 0.155807138 0.168488368 0.171311909 0.174084687 0.189899590 0.192947935 0.201953775 0.203836826 0.205838264 0.215530112 0.221235353 0.236744051 0.249913313 0.255554152 0.295692160 0.317466145 0.357352488 0.362578867 0.412820684 0.429550179 0.498528334 0.544560534 0.562077533 0.612316531 0.637293994 0.648383209 0.678738522 0.747899983 0.751450303 0.769332935 0.782163829 0.787353773 0.788760386 0.792315323 0.795259296 0.803213823 0.811805516 0.817509216 0.828611858 0.839614908 0.841478392 0.846237929 0.851703369 0.885666967 0.890580540 0.894577325 0.898102857 0.910538725 0.921609966 0.923520493 0.928765172 0.951814349 0.977371482 1.458615315 1.554382816</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">53</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.76374476" y3="-2.5914028" z3="11.16533617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.89220513" y3="-2.55547287" z3="11.84440758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.67690682" y3="-2.59653692" z3="11.78874048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.74625881" y3="-1.66666205" z3="10.56162455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69980605" y3="-3.82599205" z3="10.26708826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.64539787" y3="-3.92512842" z3="9.7024674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.59321197" y3="-4.74462933" z3="10.87651134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.5560437" y3="-3.77251689" z3="9.26124286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.49521856" y3="-4.72344562" z3="8.69226893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58280487" y3="-3.64906381" z3="9.77098217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.73499592" y3="-2.16805531" z3="7.69423071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.1686968" y3="-0.46682507" z3="5.9412248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.13822513" y3="-0.34645465" z3="6.33622273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.50148721" y3="0.54730244" z3="5.63992942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.08074574" y3="-1.36778264" z3="4.69866349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.09141728" y3="-1.47839912" z3="4.25905557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.77153764" y3="-2.37215017" z3="5.04066933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.1045016" y3="-0.89099594" z3="3.61778114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.03161305" y3="-1.66390122" z3="2.82480765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.90972577" y3="-0.81030374" z3="4.05584363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.47033647" y3="0.4437777" z3="2.96565958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.46247449" y3="1.24164096" z3="3.7272649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.51289103" y3="0.38587646" z3="2.59084778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.46077077" y3="0.83235001" z3="1.81885023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.44137377" y3="0.07316192" z3="1.01235749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.18615689" y3="1.80479407" z3="1.37859698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.50737031" y3="0.91142955" z3="2.17087827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.63007357" y3="-2.71476714" z3="7.75962079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.07930707" y3="-0.97102454" z3="7.02733837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.15039198" y3="-0.77643401" z3="6.92003812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.80309756" y3="-2.70015801" z3="8.3980222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.72581814" y3="-1.24348007" z3="10.89468435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.64658889" y3="-1.85688932" z3="11.81186477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.46525447" y3="-0.44218997" z3="11.08978535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.12127708" y3="-1.88649394" z3="10.08852981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.6277447" y3="-0.67381434" z3="10.48288624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.32124858" y3="-1.50107174" z3="10.27246766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.08838956" y3="-0.10932798" z3="11.31252588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.55322871" y3="0.21302016" z3="9.24615724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.06653317" y3="-0.27337537" z3="8.47346231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.04941587" y3="1.17054491" z3="9.50277589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.93460235" y3="0.56229114" z3="8.68513333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.94351556" y3="0.51757817" z3="9.3901944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.87769466" y3="1.29036492" z3="7.83333271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7637,-2.5914,11.1653;-2.8922,-2.5555,11.8444;-4.6769,-2.5965,11.7887;-3.7463,-1.6667,10.5616;-3.6998,-3.826,10.2671;-4.6454,-3.9251,9.7025;-3.5932,-4.7446,10.8765;-2.556,-3.7725,9.2612;-2.4952,-4.7234,8.6923;-1.5828,-3.6491,9.771;-1.735,-2.1681,7.6942;-1.1687,-.4668,5.9412;-.1382,-.3465,6.3362;-1.5015,.5473,5.6399;-1.0807,-1.3678,4.6987;-2.0914,-1.4784,4.2591;-.7715,-2.3722,5.0407;-.1045,-.891,3.6178;-.0316,-1.6639,2.8248;.9097,-.8103,4.0558;-.4703,.4438,2.9657;-.4625,1.2416,3.7273;-1.5129,.3859,2.5908;.4608,.8324,1.8189;.4414,.0732,1.0124;.1862,1.8048,1.3786;1.5074,.9114,2.1709;-.6301,-2.7148,7.7596;-2.0793,-.971,7.0273;-3.1504,-.7764,6.92;-2.8031,-2.7002,8.398;.7258,-1.2435,10.8947;.6466,-1.8569,11.8119;1.4653,-.4422,11.0898;1.1213,-1.8865,10.0885;-.6277,-.6738,10.4829;-1.3212,-1.5011,10.2725;-1.0884,-.1093,11.3125;-.5532,.213,9.2462;.0665,-.2734,8.4735;-.0494,1.1705,9.5028;-1.9346,.5623,8.6851;-2.9435,.5176,9.3902;-1.8777,1.2904,7.8333;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603792847607</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">0.005264217569 0.000893824292 0.022020994130 0.008702184033</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020145986 -0.001421907 0.000177882 0.000256367 0.000613333 0.000716722 0.001362004 0.001516816 0.001768258 0.002413582 0.003216675 0.003387108 0.004491539 0.004657664 0.005240679 0.007285391 0.008037794 0.008532670 0.010338755 0.010605998 0.011870461 0.015443865 0.018417938 0.018562967 0.023451171 0.023794854 0.025231721 0.027564630 0.031997583 0.033404546 0.033753536 0.037227719 0.039419519 0.041951102 0.044431737 0.045198287 0.050674469 0.051183474 0.051203491 0.052339281 0.054185718 0.055025068 0.057631606 0.059292743 0.062172156 0.063710671 0.065978404 0.066366804 0.067726517 0.074566189 0.076625419 0.077806072 0.078094678 0.080888985 0.083432138 0.084869125 0.089892441 0.100481960 0.102385863 0.104623217 0.113029234 0.114862195 0.118001279 0.127073761 0.131214203 0.132655126 0.140834314 0.145112261 0.147181873 0.150960934 0.152812769 0.156031940 0.168893261 0.171312993 0.174086413 0.189898972 0.192952142 0.201950611 0.203839234 0.205841629 0.215553673 0.221271492 0.237092981 0.249961032 0.255567084 0.295711371 0.317497675 0.357381312 0.362795259 0.412827002 0.429584732 0.498528181 0.544573721 0.562081745 0.612347996 0.637301131 0.648625511 0.678786625 0.747922066 0.751472907 0.769334786 0.782167136 0.787354627 0.788783768 0.792317502 0.795260527 0.803298269 0.811869074 0.817509429 0.828630106 0.839616498 0.841500141 0.846287860 0.854257038 0.886085551 0.890611667 0.894609586 0.898326779 0.911389083 0.921632781 0.923574678 0.931062517 0.952054810 0.977411225 1.458722767 1.554431440</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">54</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.75415825" y3="-2.59784523" z3="11.17228872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.87818721" y3="-2.5658356" z3="11.84567997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.66297746" y3="-2.60412248" z3="11.80172056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.73953409" y3="-1.67086264" z3="10.57191266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69765118" y3="-3.82898689" z3="10.26896156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.64662238" y3="-3.92443611" z3="9.70944316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.58886848" y3="-4.75016256" z3="10.87411451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.55960554" y3="-3.77344619" z3="9.2568344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.50299401" y3="-4.72258215" z3="8.6842838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58328105" y3="-3.65249291" z3="9.76118697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.74497995" y3="-2.16342768" z3="7.69278961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.18356925" y3="-0.45972986" z3="5.94145958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.15414863" y3="-0.32967832" z3="6.33747257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.52064943" y3="0.55016019" z3="5.63747763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.08584108" y3="-1.36498325" z3="4.70271648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.09291704" y3="-1.47681331" z3="4.25384236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.78266778" y3="-2.36727699" z3="5.04856814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.10228738" y3="-0.89501352" z3="3.62652617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.0320781" y3="-1.66553809" z3="2.83474628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.91177493" y3="-0.81479252" z3="4.07033743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.46061715" y3="0.44112487" z3="2.97002777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.45106231" y3="1.24206415" z3="3.73097858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.4995801" y3="0.39422876" z3="2.59350909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.47990109" y3="0.82147281" z3="1.82819953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.45194063" y3="0.06748494" z3="1.02221842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.20697698" y3="1.79727243" z3="1.38078639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.52414545" y3="0.88940855" z3="2.18044873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.63908549" y3="-2.70856045" z3="7.75416266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.09242173" y3="-0.96547988" z3="7.02862778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.16404447" y3="-0.7724904" z3="6.9236822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.81027996" y3="-2.69823352" z3="8.39817851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.73235802" y3="-1.240744" z3="10.87728997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.65954227" y3="-1.85745754" z3="11.79294308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.46967816" y3="-0.43788047" z3="11.07072534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.12502978" y3="-1.88059986" z3="10.06696929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.6253162" y3="-0.67372962" z3="10.47547267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.31565366" y3="-1.50257455" z3="10.2663452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.08207533" y3="-0.11182684" z3="11.31018208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.56065668" y3="0.21787183" z3="9.24170608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.05863004" y3="-0.26057115" z3="8.46476684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.06109305" y3="1.17692982" z3="9.50006408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.94598646" y3="0.56216619" z3="8.68740015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.95222346" y3="0.51345638" z3="9.39752945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.89522477" y3="1.29392097" z3="7.83779637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7542,-2.5978,11.1723;-2.8782,-2.5658,11.8457;-4.663,-2.6041,11.8017;-3.7395,-1.6709,10.5719;-3.6977,-3.829,10.269;-4.6466,-3.9244,9.7094;-3.5889,-4.7502,10.8741;-2.5596,-3.7734,9.2568;-2.503,-4.7226,8.6843;-1.5833,-3.6525,9.7612;-1.745,-2.1634,7.6928;-1.1836,-.4597,5.9415;-.1541,-.3297,6.3375;-1.5206,.5502,5.6375;-1.0858,-1.365,4.7027;-2.0929,-1.4768,4.2538;-.7827,-2.3673,5.0486;-.1023,-.895,3.6265;-.0321,-1.6655,2.8347;.9118,-.8148,4.0703;-.4606,.4411,2.97;-.4511,1.2421,3.731;-1.4996,.3942,2.5935;.4799,.8215,1.8282;.4519,.0675,1.0222;.207,1.7973,1.3808;1.5241,.8894,2.1804;-.6391,-2.7086,7.7542;-2.0924,-.9655,7.0286;-3.164,-.7725,6.9237;-2.8103,-2.6982,8.3982;.7324,-1.2407,10.8773;.6595,-1.8575,11.7929;1.4697,-.4379,11.0707;1.125,-1.8806,10.067;-.6253,-.6737,10.4755;-1.3157,-1.5026,10.2663;-1.0821,-.1118,11.3102;-.5607,.2179,9.2417;.0586,-.2606,8.4648;-.0611,1.1769,9.5001;-1.946,.5622,8.6874;-2.9522,.5135,9.3975;-1.8952,1.2939,7.8378;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603810159552</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">0.004572035821 0.000805314460 0.025950429082 0.008701190626</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020145934 -0.001252232 0.000173884 0.000256745 0.000614338 0.000719177 0.001362427 0.001516607 0.001769747 0.002412350 0.003217362 0.003382953 0.004490470 0.004663558 0.005241429 0.007294112 0.008042890 0.008539972 0.010363054 0.010605922 0.011870756 0.015443790 0.018422333 0.018572471 0.023484234 0.023794370 0.025293895 0.027571113 0.032015653 0.033436366 0.033756883 0.037234353 0.039420968 0.041953524 0.044446588 0.045198297 0.050679609 0.051198850 0.051202931 0.052341700 0.054213290 0.055024879 0.057634823 0.059302403 0.062171948 0.063738742 0.065988140 0.066367471 0.067727264 0.074657968 0.076668697 0.077846351 0.078097632 0.080889102 0.083433362 0.084870323 0.090435246 0.100492592 0.102385820 0.104695541 0.113033867 0.114862489 0.118001594 0.127074009 0.131220074 0.132859743 0.141301134 0.145161534 0.147182187 0.151138905 0.152818767 0.156282966 0.169464992 0.171316957 0.174088179 0.189913727 0.192954207 0.201986986 0.203851995 0.205844993 0.215577157 0.221266539 0.237185362 0.249983258 0.255579171 0.295731265 0.317525906 0.357383181 0.362964084 0.412832683 0.429596914 0.498530206 0.544588053 0.562136021 0.612439494 0.637308355 0.648813759 0.678787504 0.747937964 0.751473681 0.769351303 0.782173613 0.787354916 0.788799073 0.792317643 0.795263929 0.803620226 0.811917447 0.817509879 0.828653321 0.839616556 0.841505804 0.846306440 0.856031885 0.886242004 0.890665324 0.894636247 0.898920853 0.912264289 0.921649545 0.923616265 0.931954673 0.952076993 0.977414737 1.458754168 1.554440783</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">55</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.74548261" y3="-2.60331895" z3="11.17832737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.86519426" y3="-2.57439079" z3="11.84636468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.65057499" y3="-2.61115594" z3="11.81331908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.73396742" y3="-1.67418172" z3="10.58118443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69537685" y3="-3.83149601" z3="10.27041611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.64740143" y3="-3.92366875" z3="9.71537348">
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                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a9" x3="-2.50938621" y3="-4.72155114" z3="8.67724592">
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                        <atom elementType="H" id="a10" x3="-1.58326758" y3="-3.65567252" z3="9.75291638">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.7884466" y3="-2.3632277" z3="5.06098508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.10325176" y3="-0.89616106" z3="3.63523453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.02726395" y3="-1.6726068" z3="2.84425548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.90510083" y3="-0.82658203" z3="4.08447591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.44941277" y3="0.43999283" z3="2.97695352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.43662861" y3="1.24118963" z3="3.73681105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.23290162" y3="1.79115704" z3="1.39292167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.53918358" y3="0.87991252" z3="2.19170363">
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="-3.17532155" y3="-0.76909834" z3="6.92653985">
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                        </atom>
                        <atom elementType="O" id="a31" x3="-2.81579689" y3="-2.69594779" z3="8.39864342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.73859657" y3="-1.23802174" z3="10.85892689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.67612458" y3="-1.85747782" z3="11.77294525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.47546269" y3="-0.43363395" z3="11.04881355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.12645669" y3="-1.87320085" z3="10.04287907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.62325762" y3="-0.67390461" z3="10.46908048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.31433208" y3="-1.50368959" z3="10.26140546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.07648141" y3="-0.11760163" z3="11.30850304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.56791691" y3="0.22230355" z3="9.23791121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.04963462" y3="-0.25356299" z3="8.45664026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.06932808" y3="1.18249729" z3="9.49659715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.9569241" y3="0.56454352" z3="8.68992944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.96055711" y3="0.51111638" z3="9.40332297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.91073798" y3="1.29836608" z3="7.84156521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7455,-2.6033,11.1783;-2.8652,-2.5744,11.8464;-4.6506,-2.6112,11.8133;-3.734,-1.6742,10.5812;-3.6954,-3.8315,10.2704;-4.6474,-3.9237,9.7154;-3.5849,-4.755,10.8718;-2.5622,-3.774,9.2529;-2.5094,-4.7216,8.6772;-1.5833,-3.6557,9.7529;-1.753,-2.159,7.691;-1.1976,-.4519,5.9407;-.1696,-.3131,6.335;-1.5466,.5552,5.6289;-1.0945,-1.3618,4.7064;-2.0991,-1.4766,4.2534;-.7884,-2.3632,5.061;-.1033,-.8962,3.6352;-.0273,-1.6726,2.8443;.9051,-.8266,4.0845;-.4494,.44,2.977;-.4366,1.2412,3.7368;-1.4892,.3967,2.5981;.4934,.8153,1.8352;.4673,.0565,1.0293;.2329,1.7912,1.3929;1.5392,.8799,2.1917;-.6464,-2.7034,7.7479;-2.1033,-.9604,7.0296;-3.1753,-.7691,6.9265;-2.8158,-2.6959,8.3986;.7386,-1.238,10.8589;.6761,-1.8575,11.7729;1.4755,-.4336,11.0488;1.1265,-1.8732,10.0429;-.6233,-.6739,10.4691;-1.3143,-1.5037,10.2614;-1.0765,-.1176,11.3085;-.5679,.2223,9.2379;.0496,-.2536,8.4566;-.0693,1.1825,9.4966;-1.9569,.5645,8.6899;-2.9606,.5111,9.4033;-1.9107,1.2984,7.8416;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603814835035</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">0.004304749373 0.000865510013 0.022963491881 0.008704833812</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020145441 -0.001711417 0.000180290 0.000256424 0.000623103 0.000735378 0.001364018 0.001515873 0.001771202 0.002408239 0.003219840 0.003382385 0.004492319 0.004676978 0.005249738 0.007331565 0.008061243 0.008551313 0.010460516 0.010608384 0.011871716 0.015462463 0.018438137 0.018575776 0.023504850 0.023798125 0.025392803 0.027576487 0.032042867 0.033456582 0.033767655 0.037249361 0.039427206 0.041957644 0.044463751 0.045198310 0.050682507 0.051200999 0.051210178 0.052344748 0.054233748 0.055027134 0.057640518 0.059312340 0.062173974 0.063824269 0.066025974 0.066367863 0.067733735 0.074722627 0.076733802 0.077876368 0.078196254 0.080889164 0.083459610 0.084882131 0.091344859 0.100518364 0.102405543 0.104745787 0.113040796 0.114863644 0.118002764 0.127077692 0.131230934 0.133095723 0.141525606 0.145244047 0.147183196 0.151234011 0.152831255 0.156514220 0.169953491 0.171361685 0.174094417 0.189946676 0.192972760 0.202121909 0.203895049 0.205860209 0.215606552 0.221252267 0.237220668 0.249985170 0.255596562 0.295749056 0.317546277 0.357449288 0.363169778 0.412844393 0.429609355 0.498540135 0.544591625 0.562235871 0.612553597 0.637311499 0.648979084 0.678790120 0.747946841 0.751499412 0.769407054 0.782205765 0.787355989 0.788824267 0.792323691 0.795265408 0.804238480 0.811932293 0.817509973 0.828672050 0.839616597 0.841505618 0.846402928 0.857473840 0.886307702 0.890712494 0.894660031 0.899893952 0.913410927 0.921659817 0.923639021 0.932263135 0.952076683 0.977551836 1.458758498 1.554442473</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">56</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.73585413" y3="-2.60775567" z3="11.18509236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.85100394" y3="-2.58229109" z3="11.84712306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.63641174" y3="-2.61634301" z3="11.82626924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.72706296" y3="-1.67684208" z3="10.59065189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.6938853" y3="-3.83307104" z3="10.27326078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.64937389" y3="-3.92137978" z3="9.72384804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.58161539" y3="-4.75874775" z3="10.87096833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.56699924" y3="-3.77501239" z3="9.24919352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.51956468" y3="-4.72107785" z3="8.67096972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58491199" y3="-3.65961063" z3="9.74318433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.76348301" y3="-2.15614918" z3="7.68886671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.21194724" y3="-0.44860758" z3="5.93958114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.18437489" y3="-0.30213704" z3="6.33723513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.55879362" y3="0.55442926" z3="5.62830201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.0992373" y3="-1.36356511" z3="4.70818579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.10118197" y3="-1.47784292" z3="4.2477728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.80047454" y3="-2.36348038" z3="5.06380127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.10079154" y3="-0.90092908" z3="3.64251351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.02943515" y3="-1.67100408" z3="2.85129186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.9107334" y3="-0.82730296" z3="4.09784024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.44003543" y3="0.43936087" z3="2.98437467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.42620981" y3="1.239655" z3="3.74556965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.47843839" y3="0.4017704" z3="2.59979849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.51175042" y3="0.807518" z3="1.84782499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.47915051" y3="0.05250929" z3="1.04187868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.25449718" y3="1.78654588" z3="1.39820532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.55512441" y3="0.86229153" z3="2.20651189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.65625285" y3="-2.69953363" z3="7.74186916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.11622868" y3="-0.95684934" z3="7.02955472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.18887452" y3="-0.76651933" z3="6.92866279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.82364121" y3="-2.69465067" z3="8.3986343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.7463374" y3="-1.23457804" z3="10.84003767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.6901252" y3="-1.85789227" z3="11.75254377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.48310807" y3="-0.4292056" z3="11.02823801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.13036309" y3="-1.86702195" z3="10.01991558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.62017769" y3="-0.67180954" z3="10.46048245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.30896684" y3="-1.50300114" z3="10.25349818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.06933894" y3="-0.11963854" z3="11.30547941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.57571671" y3="0.22936346" z3="9.23275843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.04195954" y3="-0.23729801" z3="8.44756032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.08395234" y3="1.19131664" z3="9.49384434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.96853795" y3="0.56343677" z3="8.69185966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.9671817" y3="0.50197689" z3="9.4109088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.93155539" y3="1.30036101" z3="7.84640983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7359,-2.6078,11.1851;-2.851,-2.5823,11.8471;-4.6364,-2.6163,11.8263;-3.7271,-1.6768,10.5907;-3.6939,-3.8331,10.2733;-4.6494,-3.9214,9.7238;-3.5816,-4.7587,10.871;-2.567,-3.775,9.2492;-2.5196,-4.7211,8.671;-1.5849,-3.6596,9.7432;-1.7635,-2.1561,7.6889;-1.2119,-.4486,5.9396;-.1844,-.3021,6.3372;-1.5588,.5544,5.6283;-1.0992,-1.3636,4.7082;-2.1012,-1.4778,4.2478;-.8005,-2.3635,5.0638;-.1008,-.9009,3.6425;-.0294,-1.671,2.8513;.9107,-.8273,4.0978;-.44,.4394,2.9844;-.4262,1.2397,3.7456;-1.4784,.4018,2.5998;.5118,.8075,1.8478;.4792,.0525,1.0419;.2545,1.7865,1.3982;1.5551,.8623,2.2065;-.6563,-2.6995,7.7419;-2.1162,-.9568,7.0296;-3.1889,-.7665,6.9287;-2.8236,-2.6947,8.3986;.7463,-1.2346,10.84;.6901,-1.8579,11.7525;1.4831,-.4292,11.0282;1.1304,-1.867,10.0199;-.6202,-.6718,10.4605;-1.309,-1.503,10.2535;-1.0693,-.1196,11.3055;-.5757,.2294,9.2328;.042,-.2373,8.4476;-.084,1.1913,9.4938;-1.9685,.5634,8.6919;-2.9672,.502,9.4109;-1.9316,1.3004,7.8464;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603813287549</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">0.005315222474 0.000998026612 0.025217503820 0.008705501452</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020144880 -0.002073607 0.000201820 0.000257215 0.000631559 0.000746256 0.001369895 0.001515478 0.001776381 0.002405367 0.003219761 0.003379687 0.004497053 0.004676525 0.005245156 0.007347694 0.008080818 0.008549513 0.010547597 0.010647859 0.011871920 0.015460217 0.018456816 0.018576117 0.023544430 0.023799317 0.025468928 0.027579180 0.032060895 0.033464933 0.033792640 0.037284088 0.039434583 0.041961053 0.044483486 0.045198315 0.050682676 0.051200083 0.051226212 0.052346331 0.054236057 0.055039524 0.057641705 0.059319914 0.062183558 0.063930281 0.066093051 0.066374838 0.067767812 0.074774546 0.076797190 0.077878899 0.078553336 0.080897697 0.083535472 0.084939291 0.092376311 0.100560301 0.102472257 0.104772129 0.113048913 0.114864908 0.118003229 0.127085070 0.131248152 0.133473578 0.141694847 0.145377158 0.147187250 0.151275446 0.152850289 0.156779235 0.170418565 0.171473684 0.174104381 0.190017521 0.193015339 0.202339702 0.204026414 0.205939536 0.215641599 0.221244155 0.237243066 0.249982240 0.255630428 0.295796300 0.317591650 0.357606048 0.363430268 0.412864222 0.429634943 0.498556711 0.544593345 0.562339402 0.612682451 0.637312917 0.649183291 0.678808860 0.747947105 0.751543728 0.769523414 0.782296095 0.787356067 0.788845562 0.792334574 0.795271969 0.805273790 0.811934858 0.817510532 0.828676596 0.839616733 0.841506336 0.846460872 0.858942424 0.886331619 0.890722018 0.894680864 0.901228792 0.915171638 0.921675867 0.923659589 0.932261320 0.952102198 0.977965721 1.458813469 1.554447978</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">57</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.72671866" y3="-2.61267856" z3="11.19124429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.83738008" y3="-2.59036382" z3="11.84748669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.62306899" y3="-2.6221899" z3="11.83839334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.72091409" y3="-1.67988982" z3="10.59966031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69214617" y3="-3.8353422" z3="10.27535382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65107451" y3="-3.92064607" z3="9.73120188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.57776269" y3="-4.76295155" z3="10.86962288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.57082758" y3="-3.7759977" z3="9.24502642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.52784697" y3="-4.72072072" z3="8.66388088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58570951" y3="-3.66298353" z3="9.73378023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.77221377" y3="-2.15226385" z3="7.68760161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.22274095" y3="-0.4418063" z3="5.94097305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.19788385" y3="-0.28929796" z3="6.33644685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.58244525" y3="0.55925914" z3="5.62020957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.1054792" y3="-1.35892719" z3="4.71395512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.10386215" y3="-1.475336" z3="4.24914735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.80414561" y3="-2.35782802" z3="5.07921236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.10093107" y3="-0.90070697" z3="3.65238852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.0226562" y3="-1.67861015" z3="2.86294064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.90265755" y3="-0.83911314" z3="4.11057032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.43129127" y3="0.43704864" z3="2.98837025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.41775214" y3="1.23865152" z3="3.74776774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.46684143" y3="0.40415763" z3="2.6010141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.52545385" y3="0.80147067" z3="1.85500568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.49812809" y3="0.0434137" z3="1.04939574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.27826531" y3="1.77943801" z3="1.40887694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.5679473" y3="0.85502428" z3="2.22109784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.66433209" y3="-2.69478997" z3="7.73698259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.12668124" y3="-0.95243568" z3="7.03058167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.19924769" y3="-0.76312338" z3="6.93020891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.83033336" y3="-2.69314333" z3="8.39847177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.75244551" y3="-1.23282448" z3="10.81991873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.70527325" y3="-1.85759411" z3="11.73160638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.48837837" y3="-0.42654607" z3="11.00302051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.13020386" y3="-1.86266418" z3="9.99489383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61742891" y3="-0.67240922" z3="10.45324901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.30585445" y3="-1.50428313" z3="10.24827825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.06172378" y3="-0.12440549" z3="11.30331568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.58316506" y3="0.23401073" z3="9.22866234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.03290958" y3="-0.22766723" z3="8.43812095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.09293777" y3="1.1977493" z3="9.49059646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.98050522" y3="0.56512453" z3="8.695243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.97710968" y3="0.49956075" z3="9.41808545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.94901305" y3="1.30401814" z3="7.8505129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7267,-2.6127,11.1912;-2.8374,-2.5904,11.8475;-4.6231,-2.6222,11.8384;-3.7209,-1.6799,10.5997;-3.6921,-3.8353,10.2754;-4.6511,-3.9206,9.7312;-3.5778,-4.763,10.8696;-2.5708,-3.776,9.245;-2.5278,-4.7207,8.6639;-1.5857,-3.663,9.7338;-1.7722,-2.1523,7.6876;-1.2227,-.4418,5.941;-.1979,-.2893,6.3364;-1.5824,.5593,5.6202;-1.1055,-1.3589,4.714;-2.1039,-1.4753,4.2491;-.8041,-2.3578,5.0792;-.1009,-.9007,3.6524;-.0227,-1.6786,2.8629;.9027,-.8391,4.1106;-.4313,.437,2.9884;-.4178,1.2387,3.7478;-1.4668,.4042,2.601;.5255,.8015,1.855;.4981,.0434,1.0494;.2783,1.7794,1.4089;1.5679,.855,2.2211;-.6643,-2.6948,7.737;-2.1267,-.9524,7.0306;-3.1992,-.7631,6.9302;-2.8303,-2.6931,8.3985;.7524,-1.2328,10.8199;.7053,-1.8576,11.7316;1.4884,-.4265,11.003;1.1302,-1.8627,9.9949;-.6174,-.6724,10.4532;-1.3059,-1.5043,10.2483;-1.0617,-.1244,11.3033;-.5832,.234,9.2287;.0329,-.2277,8.4381;-.0929,1.1977,9.4906;-1.9805,.5651,8.6952;-2.9771,.4996,9.4181;-1.949,1.304,7.8505;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603817793500</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">0.005730367998 0.000999023561 0.026058435397 0.008702474873</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020144490 -0.001985081 0.000205537 0.000259269 0.000632147 0.000747449 0.001385206 0.001519817 0.001779397 0.002412298 0.003220160 0.003377395 0.004503917 0.004676579 0.005243743 0.007347024 0.008085402 0.008564608 0.010560315 0.010679100 0.011871985 0.015467421 0.018466937 0.018579495 0.023538628 0.023805133 0.025514269 0.027579105 0.032071284 0.033464477 0.033810775 0.037323321 0.039443416 0.041962984 0.044496662 0.045198352 0.050681245 0.051200439 0.051237668 0.052346663 0.054237887 0.055044648 0.057646733 0.059320388 0.062204038 0.063982182 0.066144984 0.066388090 0.067842979 0.074797670 0.076835450 0.077879301 0.079130184 0.080928662 0.083669666 0.085084669 0.093326737 0.100605019 0.102559159 0.104777938 0.113051418 0.114866665 0.118004430 0.127095371 0.131277249 0.133898415 0.141805969 0.145456116 0.147188710 0.151282166 0.152858733 0.157008424 0.170615995 0.171668220 0.174115222 0.190067362 0.193045565 0.202565043 0.204210236 0.206100917 0.215694988 0.221240667 0.237269713 0.249978617 0.255683408 0.295847294 0.317628474 0.357687525 0.363749501 0.412885864 0.429676141 0.498571149 0.544593320 0.562445051 0.612802948 0.637313784 0.649374983 0.678833163 0.747952425 0.751556970 0.769692042 0.782436446 0.787356243 0.788855146 0.792341274 0.795278113 0.806300828 0.811949433 0.817512527 0.828679870 0.839617033 0.841507008 0.846541020 0.860345396 0.886336913 0.890724860 0.894698799 0.902461837 0.917496210 0.921695017 0.923668650 0.932406475 0.952138236 0.978688982 1.458907312 1.554456091</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">58</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.71725076" y3="-2.61529743" z3="11.19776282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.8235053" y3="-2.59540771" z3="11.84806673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.60928914" y3="-2.62543449" z3="11.85090458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.71440914" y3="-1.68122321" z3="10.60817229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69009502" y3="-3.83595885" z3="10.27904689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65220015" y3="-3.91817833" z3="9.74013705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.57437411" y3="-4.76512447" z3="10.8705975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.57441436" y3="-3.77681264" z3="9.24264673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.53691504" y3="-4.72054761" z3="8.65969728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58636889" y3="-3.66678587" z3="9.72592761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.78097734" y3="-2.14941944" z3="7.68577041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.23921954" y3="-0.4374496" z3="5.9380388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.21335648" y3="-0.27440014" z3="6.33657154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.59674667" y3="0.55904178" z3="5.61854759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.11205513" y3="-1.36060823" z3="4.71453868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.10880999" y3="-1.47966551" z3="4.24257833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.81606426" y3="-2.35734993" z3="5.08181851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.09990813" y3="-0.90612305" z3="3.65854995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.02322301" y3="-1.67853424" z3="2.86932289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.90612931" y3="-0.83853234" z3="4.12626159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.42185092" y3="0.43480035" z3="2.99610048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.41118209" y3="1.23600194" z3="3.75657047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.45684207" y3="0.40262829" z3="2.60042822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.54426439" y3="0.79652548" z3="1.86938441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.51669242" y3="0.04034805" z3="1.06351705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.29947241" y3="1.77667709" z3="1.41793575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.58455189" y3="0.84532556" z3="2.23916416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.6720107" y3="-2.69012238" z3="7.73156688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.13940533" y3="-0.94949651" z3="7.03026095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.21282686" y3="-0.76225159" z3="6.93278331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.83641058" y3="-2.69213706" z3="8.39915182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.75900423" y3="-1.23094218" z3="10.79944559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.72190627" y3="-1.85836301" z3="11.7096281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.4963305" y3="-0.42396946" z3="10.9783064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.12990184" y3="-1.85743443" z3="9.96883539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61523968" y3="-0.67144683" z3="10.44585387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.30446943" y3="-1.50393295" z3="10.2430285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.05432063" y3="-0.12778926" z3="11.30127194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.59089625" y3="0.23883016" z3="9.22392602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.02481381" y3="-0.2172651" z3="8.43025365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.10534772" y3="1.20390485" z3="9.48678481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.99124216" y3="0.564565" z3="8.69623214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.98392725" y3="0.49254561" z3="9.42313406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.96627473" y3="1.306197" z3="7.85385111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7173,-2.6153,11.1978;-2.8235,-2.5954,11.8481;-4.6093,-2.6254,11.8509;-3.7144,-1.6812,10.6082;-3.6901,-3.836,10.279;-4.6522,-3.9182,9.7401;-3.5744,-4.7651,10.8706;-2.5744,-3.7768,9.2426;-2.5369,-4.7205,8.6597;-1.5864,-3.6668,9.7259;-1.781,-2.1494,7.6858;-1.2392,-.4374,5.938;-.2134,-.2744,6.3366;-1.5967,.559,5.6185;-1.1121,-1.3606,4.7145;-2.1088,-1.4797,4.2426;-.8161,-2.3573,5.0818;-.0999,-.9061,3.6585;-.0232,-1.6785,2.8693;.9061,-.8385,4.1263;-.4219,.4348,2.9961;-.4112,1.236,3.7566;-1.4568,.4026,2.6004;.5443,.7965,1.8694;.5167,.0403,1.0635;.2995,1.7767,1.4179;1.5846,.8453,2.2392;-.672,-2.6901,7.7316;-2.1394,-.9495,7.0303;-3.2128,-.7623,6.9328;-2.8364,-2.6921,8.3992;.759,-1.2309,10.7994;.7219,-1.8584,11.7096;1.4963,-.424,10.9783;1.1299,-1.8574,9.9688;-.6152,-.6714,10.4459;-1.3045,-1.5039,10.243;-1.0543,-.1278,11.3013;-.5909,.2388,9.2239;.0248,-.2173,8.4303;-.1053,1.2039,9.4868;-1.9912,.5646,8.6962;-2.9839,.4925,9.4231;-1.9663,1.3062,7.8539;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603822613395</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">0.004928175120 0.000921071985 0.025270097865 0.008704701204</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020145479 -0.001586054 0.000206084 0.000259334 0.000632251 0.000749372 0.001379165 0.001516508 0.001779709 0.002404731 0.003221560 0.003375500 0.004502599 0.004679781 0.005241652 0.007359704 0.008085442 0.008592684 0.010559444 0.010678875 0.011872211 0.015461485 0.018466626 0.018586587 0.023540665 0.023803671 0.025525422 0.027581158 0.032071677 0.033464508 0.033816193 0.037361199 0.039447803 0.041964980 0.044511253 0.045198330 0.050680713 0.051205040 0.051242201 0.052347529 0.054248326 0.055049275 0.057673181 0.059322771 0.062228309 0.063997329 0.066161217 0.066391649 0.067899167 0.074826278 0.076853115 0.077880012 0.079725963 0.080998924 0.083767964 0.085308222 0.094160386 0.100632483 0.102614018 0.104779199 0.113051501 0.114867535 0.118004312 0.127108581 0.131316741 0.134250421 0.141881676 0.145455904 0.147191012 0.151282100 0.152863523 0.157195593 0.170708119 0.171858518 0.174123110 0.190091065 0.193052097 0.202699636 0.204383928 0.206328352 0.215766606 0.221242225 0.237352985 0.249979689 0.255691133 0.295902154 0.317659453 0.357686839 0.363967116 0.412901006 0.429718983 0.498582385 0.544593950 0.562497321 0.612867854 0.637313261 0.649487484 0.678852302 0.747973067 0.751582741 0.769842265 0.782556150 0.787356375 0.788855276 0.792342226 0.795302490 0.806943289 0.812083637 0.817513263 0.828679273 0.839617385 0.841506746 0.846576329 0.861515942 0.886335970 0.890736863 0.894706050 0.903175318 0.919590112 0.921765754 0.923695100 0.933146235 0.952159432 0.979632856 1.458921277 1.554457408</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">59</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.70765764" y3="-2.61741239" z3="11.20434276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.80991124" y3="-2.59980024" z3="11.84908874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.59545903" y3="-2.62760343" z3="11.86303808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.70740097" y3="-1.68240724" z3="10.6162218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.68772303" y3="-3.83649513" z3="10.28359581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65306723" y3="-3.91649331" z3="9.7503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.56956688" y3="-4.76688136" z3="10.87282756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.57815065" y3="-3.77717904" z3="9.24082579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.54474113" y3="-4.72042525" z3="8.65677192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58710444" y3="-3.6681262" z3="9.71805265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.79065694" y3="-2.14767269" z3="7.68433028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.24883313" y3="-0.43516521" z3="5.93932944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.22706756" y3="-0.27318725" z3="6.33628822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.6160471" y3="0.56102877" z3="5.61220692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.11837786" y3="-1.35944225" z3="4.71763913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.1110853" y3="-1.47614402" z3="4.24150677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.82172522" y3="-2.35668197" z3="5.09018468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.09930955" y3="-0.90660689" z3="3.66770303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.01832076" y3="-1.6839168" z3="2.87893643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.90079482" y3="-0.84961436" z3="4.13681542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.41494661" y3="0.43439058" z3="3.00047368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.40624134" y3="1.23495536" z3="3.76121921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.4457093" y3="0.40801324" z3="2.59901885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55989163" y3="0.79354444" z3="1.88093489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.53800622" y3="0.03700832" z3="1.07411332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.32354922" y3="1.77388224" z3="1.4309701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.59744839" y3="0.83969881" z3="2.26129284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.68130892" y3="-2.68792922" z3="7.72694236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.15004951" y3="-0.94748977" z3="7.03034848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.22356596" y3="-0.76051505" z3="6.93357245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.843802" y3="-2.69159628" z3="8.39949033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.76520978" y3="-1.22997437" z3="10.77788127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.73404311" y3="-1.86024201" z3="11.68679343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.50311245" y3="-0.42311829" z3="10.95318544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.12994666" y3="-1.85505576" z3="9.9435653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61236179" y3="-0.67033407" z3="10.4362866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.30010241" y3="-1.50332806" z3="10.23501987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.04527357" y3="-0.13013186" z3="11.29756018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.5991656" y3="0.244916" z3="9.21803387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.01585053" y3="-0.2031473" z3="8.41960399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.11839948" y3="1.21199606" z3="9.4829093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.00368105" y3="0.56319841" z3="8.69754704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.99263596" y3="0.48439331" z3="9.42898453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.9867654" y3="1.30647887" z3="7.85662009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7077,-2.6174,11.2043;-2.8099,-2.5998,11.8491;-4.5955,-2.6276,11.863;-3.7074,-1.6824,10.6162;-3.6877,-3.8365,10.2836;-4.6531,-3.9165,9.7503;-3.5696,-4.7669,10.8728;-2.5782,-3.7772,9.2408;-2.5447,-4.7204,8.6568;-1.5871,-3.6681,9.7181;-1.7907,-2.1477,7.6843;-1.2488,-.4352,5.9393;-.2271,-.2732,6.3363;-1.616,.561,5.6122;-1.1184,-1.3594,4.7176;-2.1111,-1.4761,4.2415;-.8217,-2.3567,5.0902;-.0993,-.9066,3.6677;-.0183,-1.6839,2.8789;.9008,-.8496,4.1368;-.4149,.4344,3.0005;-.4062,1.235,3.7612;-1.4457,.408,2.599;.5599,.7935,1.8809;.538,.037,1.0741;.3235,1.7739,1.431;1.5974,.8397,2.2613;-.6813,-2.6879,7.7269;-2.15,-.9475,7.0303;-3.2236,-.7605,6.9336;-2.8438,-2.6916,8.3995;.7652,-1.23,10.7779;.734,-1.8602,11.6868;1.5031,-.4231,10.9532;1.1299,-1.8551,9.9436;-.6124,-.6703,10.4363;-1.3001,-1.5033,10.235;-1.0453,-.1301,11.2976;-.5992,.2449,9.218;.0159,-.2031,8.4196;-.1184,1.212,9.4829;-2.0037,.5632,8.6975;-2.9926,.4844,9.429;-1.9868,1.3065,7.8566;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603822749033</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">0.003921396101 0.000844597109 0.026520848551 0.008703238537</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020145388 -0.001409119 0.000207235 0.000258604 0.000642625 0.000769303 0.001376366 0.001513991 0.001780440 0.002399289 0.003222129 0.003374628 0.004501590 0.004677977 0.005239133 0.007385260 0.008095442 0.008616058 0.010567742 0.010682205 0.011872229 0.015461950 0.018477791 0.018604027 0.023538004 0.023805517 0.025526154 0.027583390 0.032072776 0.033464376 0.033816738 0.037395648 0.039447228 0.041964725 0.044525708 0.045198644 0.050684525 0.051205281 0.051242606 0.052349319 0.054271367 0.055050983 0.057697341 0.059326286 0.062263669 0.063999399 0.066163387 0.066391593 0.067911896 0.074846983 0.076863157 0.077880013 0.080174146 0.081135037 0.083834647 0.085559194 0.095016340 0.100650097 0.102635912 0.104806125 0.113051786 0.114869610 0.118004187 0.127129907 0.131378691 0.134465790 0.141911674 0.145522886 0.147211446 0.151284149 0.152867396 0.157308784 0.170716695 0.172009333 0.174129180 0.190091762 0.193051422 0.202812207 0.204472261 0.206469787 0.215879087 0.221236474 0.237347118 0.249979859 0.255702361 0.295926048 0.317662571 0.357721700 0.364131850 0.412910329 0.429745799 0.498592374 0.544594034 0.562550479 0.612918253 0.637312997 0.649513570 0.678894448 0.748020506 0.751775187 0.769960747 0.782627798 0.787356470 0.788864802 0.792342167 0.795334843 0.807170634 0.812323719 0.817514882 0.828679709 0.839617358 0.841509829 0.846674871 0.862442376 0.886336665 0.890747584 0.894706760 0.903525407 0.920857445 0.921960759 0.923730194 0.934223697 0.952174139 0.980575438 1.458922148 1.554459675</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">60</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.6992296" y3="-2.6186789" z3="11.21103197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.79804345" y3="-2.6018082" z3="11.85118854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.58377278" y3="-2.62933318" z3="11.87436067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.70180198" y3="-1.68302013" z3="10.62380746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.68442237" y3="-3.83726589" z3="10.28921329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65263553" y3="-3.91668876" z3="9.76078974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.56364534" y3="-4.76803971" z3="10.8772276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.58000421" y3="-3.77796901" z3="9.24085808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.5498419" y3="-4.72102492" z3="8.656174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58647477" y3="-3.66927532" z3="9.71309392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.79871488" y3="-2.14647658" z3="7.68332233">
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                        </atom>
                        <atom elementType="C" id="a12" x3="-1.26544137" y3="-0.43126761" z3="5.93653274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.24006843" y3="-0.25396438" z3="6.33534166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.12689613" y3="-1.35737871" z3="4.71835122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.11822352" y3="-1.47773032" z3="4.23520506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.8353491" y3="-2.35272201" z3="5.09256022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.10110773" y3="-0.9089971" z3="3.6732864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.01747854" y3="-1.68383606" z3="2.88564856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.89786376" y3="-0.8492407" z3="4.15306055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.40628931" y3="0.43233154" z3="3.0059455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.40473894" y3="1.23304774" z3="3.76714035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.43423786" y3="0.40567491" z3="2.59355446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.57944614" y3="0.79004355" z3="1.89510654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.56364207" y3="0.03300726" z3="1.08900034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.34716346" y3="1.77046318" z3="1.44034114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.61330098" y3="0.83540639" z3="2.28352281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.68847078" y3="-2.68483866" z3="7.72273211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.16216023" y3="-0.94622545" z3="7.03070875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.2361231" y3="-0.76207995" z3="6.9356832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.849265" y3="-2.69214803" z3="8.40095649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.770032" y3="-1.2299214" z3="10.756949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.74856426" y3="-1.86122377" z3="11.66495934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.50847382" y3="-0.42270099" z3="10.92666459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.12729553" y3="-1.85234801" z3="9.91735609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61017287" y3="-0.67144412" z3="10.42816785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.30061541" y3="-1.50418653" z3="10.23044699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.03783161" y3="-0.13434506" z3="11.29325309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.6055163" y3="0.24689614" z3="9.2117614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.00872526" y3="-0.19778542" z3="8.41024424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.12695475" y3="1.21548862" z3="9.47639638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.01378078" y3="0.56201525" z3="8.69707587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.99987644" y3="0.48064322" z3="9.4329875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.00179538" y3="1.30794454" z3="7.85788961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.6992,-2.6187,11.211;-2.798,-2.6018,11.8512;-4.5838,-2.6293,11.8744;-3.7018,-1.683,10.6238;-3.6844,-3.8373,10.2892;-4.6526,-3.9167,9.7608;-3.5636,-4.768,10.8772;-2.58,-3.778,9.2409;-2.5498,-4.721,8.6562;-1.5865,-3.6693,9.7131;-1.7987,-2.1465,7.6833;-1.2654,-.4313,5.9365;-.2401,-.254,6.3353;-1.6319,.5604,5.6125;-1.1269,-1.3574,4.7184;-2.1182,-1.4777,4.2352;-.8353,-2.3527,5.0926;-.1011,-.909,3.6733;-.0175,-1.6838,2.8856;.8979,-.8492,4.1531;-.4063,.4323,3.0059;-.4047,1.233,3.7671;-1.4342,.4057,2.5936;.5794,.79,1.8951;.5636,.033,1.089;.3472,1.7705,1.4403;1.6133,.8354,2.2835;-.6885,-2.6848,7.7227;-2.1622,-.9462,7.0307;-3.2361,-.7621,6.9357;-2.8493,-2.6921,8.401;.77,-1.2299,10.7569;.7486,-1.8612,11.665;1.5085,-.4227,10.9267;1.1273,-1.8523,9.9174;-.6102,-.6714,10.4282;-1.3006,-1.5042,10.2304;-1.0378,-.1343,11.2933;-.6055,.2469,9.2118;.0087,-.1978,8.4102;-.127,1.2155,9.4764;-2.0138,.562,8.6971;-2.9999,.4806,9.433;-2.0018,1.3079,7.8579;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603815317453</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">0.004154461685 0.000865548285 0.026768448336 0.008708887363</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020145675 -0.001512763 0.000226207 0.000257542 0.000643563 0.000781521 0.001399902 0.001514328 0.001779951 0.002406571 0.003224491 0.003374201 0.004500465 0.004677956 0.005235057 0.007400824 0.008116079 0.008611794 0.010584837 0.010694547 0.011872309 0.015455932 0.018510312 0.018624488 0.023533863 0.023807333 0.025525469 0.027583542 0.032087913 0.033466723 0.033816224 0.037424527 0.039456283 0.041964722 0.044532135 0.045200453 0.050698436 0.051204495 0.051242636 0.052353644 0.054326793 0.055051067 0.057737106 0.059334809 0.062298340 0.063999296 0.066165264 0.066392679 0.067918905 0.074870152 0.076867513 0.077881549 0.080447948 0.081427156 0.083829420 0.085678936 0.095883654 0.100667383 0.102640009 0.104849315 0.113051996 0.114872607 0.118004188 0.127156926 0.131470511 0.134563228 0.141913048 0.145928481 0.147276956 0.151292787 0.152874191 0.157390210 0.170719355 0.172136106 0.174134052 0.190093055 0.193051315 0.202913824 0.204542323 0.206563184 0.215976842 0.221227839 0.237355260 0.249992403 0.255701089 0.295947834 0.317666207 0.357808646 0.364263748 0.412917221 0.429774403 0.498595652 0.544593789 0.562579474 0.612945835 0.637312893 0.649526161 0.679039302 0.748076720 0.752492079 0.770052037 0.782633611 0.787356898 0.788896526 0.792343109 0.795423856 0.807189856 0.812913176 0.817520665 0.828680824 0.839617361 0.841511725 0.846803133 0.863010532 0.886344398 0.890749952 0.894708433 0.903617986 0.921254556 0.922328840 0.923781021 0.935415380 0.952175681 0.981556668 1.458947100 1.554482736</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">61</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.6907331" y3="-2.61840394" z3="11.21792648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.78643254" y3="-2.60214316" z3="11.85343853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.57168651" y3="-2.62867277" z3="11.88576054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.69580114" y3="-1.6828176" z3="10.63066358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.68122167" y3="-3.83674648" z3="10.29604837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65210539" y3="-3.91572961" z3="9.77280948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.55781152" y3="-4.76766703" z3="10.88338232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.58233184" y3="-3.77817325" z3="9.24193394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.55595071" y3="-4.72155205" z3="8.65791788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58645776" y3="-3.66992185" z3="9.70894196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.80740431" y3="-2.14633284" z3="7.68134314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.27589033" y3="-0.43122326" z3="5.93584187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.25690839" y3="-0.26366409" z3="6.33238789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.64973047" y3="0.56157771" z3="5.60433686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.13590854" y3="-1.35972405" z3="4.7165007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.12334816" y3="-1.47398813" z3="4.22869255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.84611417" y3="-2.35709154" z3="5.09361789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.1016977" y3="-0.91177555" z3="3.6791011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.01659585" y3="-1.68673652" z3="2.8902714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.89425488" y3="-0.85833332" z3="4.16231137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.40014045" y3="0.43283299" z3="3.01082053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.40157891" y3="1.23109006" z3="3.77401803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.42450625" y3="0.41047206" z3="2.58996919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.5976129" y3="0.79129121" z3="1.91099801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.58800071" y3="0.03691974" z3="1.10230774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.37216157" y3="1.77373624" z3="1.45765398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.62836599" y3="0.83310916" z3="2.31029126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.6964794" y3="-2.68401491" z3="7.71715469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.17284365" y3="-0.94629215" z3="7.02936623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.24748051" y3="-0.7626866" z3="6.93679028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.85505811" y3="-2.69269594" z3="8.40239306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.77588496" y3="-1.22847564" z3="10.73681964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.76111165" y3="-1.86246656" z3="11.64320928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.51582649" y3="-0.42118971" z3="10.90366462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.12764869" y3="-1.84907489" z3="9.893685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.60799491" y3="-0.66981204" z3="10.41926315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.29677997" y3="-1.50329692" z3="10.22354282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.02921866" y3="-0.13526939" z3="11.28999645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.61346053" y3="0.25148744" z3="9.20553979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.00013586" y3="-0.18680055" z3="8.40055005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.13983955" y3="1.22152626" z3="9.47123215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.02421095" y3="0.55971324" z3="8.69629878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-3.00659301" y3="0.4720381" z3="9.43557779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.01877877" y3="1.30636548" z3="7.85800246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.6907,-2.6184,11.2179;-2.7864,-2.6021,11.8534;-4.5717,-2.6287,11.8858;-3.6958,-1.6828,10.6307;-3.6812,-3.8367,10.296;-4.6521,-3.9157,9.7728;-3.5578,-4.7677,10.8834;-2.5823,-3.7782,9.2419;-2.556,-4.7216,8.6579;-1.5865,-3.6699,9.7089;-1.8074,-2.1463,7.6813;-1.2759,-.4312,5.9358;-.2569,-.2637,6.3324;-1.6497,.5616,5.6043;-1.1359,-1.3597,4.7165;-2.1233,-1.474,4.2287;-.8461,-2.3571,5.0936;-.1017,-.9118,3.6791;-.0166,-1.6867,2.8903;.8943,-.8583,4.1623;-.4001,.4328,3.0108;-.4016,1.2311,3.774;-1.4245,.4105,2.59;.5976,.7913,1.911;.588,.0369,1.1023;.3722,1.7737,1.4577;1.6284,.8331,2.3103;-.6965,-2.684,7.7172;-2.1728,-.9463,7.0294;-3.2475,-.7627,6.9368;-2.8551,-2.6927,8.4024;.7759,-1.2285,10.7368;.7611,-1.8625,11.6432;1.5158,-.4212,10.9037;1.1276,-1.8491,9.8937;-.608,-.6698,10.4193;-1.2968,-1.5033,10.2235;-1.0292,-.1353,11.29;-.6135,.2515,9.2055;-.0001,-.1868,8.4006;-.1398,1.2215,9.4712;-2.0242,.5597,8.6963;-3.0066,.472,9.4356;-2.0188,1.3064,7.858;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603801286250</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">0.003857870821 0.000929514749 0.027918987571 0.008702342487</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020154943 -0.001909654 0.000225480 0.000257018 0.000645125 0.000789966 0.001393441 0.001509292 0.001779686 0.002396440 0.003224981 0.003373682 0.004497922 0.004676886 0.005253685 0.007398375 0.008118854 0.008612860 0.010597650 0.010707862 0.011873056 0.015455865 0.018556095 0.018665678 0.023552070 0.023819183 0.025525873 0.027585365 0.032117628 0.033472156 0.033816653 0.037437235 0.039485594 0.041966665 0.044532239 0.045203619 0.050721620 0.051208570 0.051242723 0.052363530 0.054416162 0.055051422 0.057751833 0.059340001 0.062322890 0.064001445 0.066172233 0.066394303 0.068072116 0.074875679 0.076869935 0.077885442 0.080591343 0.081915403 0.083872594 0.085705370 0.096714857 0.100690046 0.102643398 0.104926994 0.113052188 0.114879632 0.118004216 0.127196173 0.131609106 0.134621032 0.141920067 0.146742316 0.147575621 0.151324776 0.152891735 0.157426326 0.170729242 0.172280611 0.174140389 0.190095441 0.193050522 0.203051556 0.204578387 0.206585861 0.216113947 0.221324058 0.237371170 0.250237184 0.255705774 0.295947468 0.317672724 0.357888059 0.364351888 0.412919922 0.429784274 0.498600027 0.544595202 0.562626676 0.612984758 0.637314607 0.649623440 0.679325985 0.748132860 0.753630221 0.770130293 0.782634035 0.787356932 0.788955127 0.792347093 0.795545841 0.807226032 0.813833721 0.817528906 0.828680746 0.839617525 0.841512860 0.847309475 0.863448419 0.886415712 0.890749749 0.894711277 0.903632301 0.921385200 0.922692093 0.923826462 0.936076992 0.952202389 0.982541326 1.458974213 1.554489815</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">62</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.68225607" y3="-2.61786778" z3="11.22414354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.77485362" y3="-2.60143424" z3="11.85540022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.56010565" y3="-2.62756098" z3="11.89616736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.68990079" y3="-1.68255909" z3="10.63633823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.67753022" y3="-3.83698084" z3="10.3031425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65099933" y3="-3.91618946" z3="9.78459279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.55122605" y3="-4.76745109" z3="10.8905099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.58378836" y3="-3.77938927" z3="9.24374351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.55940801" y3="-4.72342277" z3="8.6603298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58554817" y3="-3.66982137" z3="9.70558497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.8158102" y3="-2.14922565" z3="7.67930578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.2902144" y3="-0.43320163" z3="5.93274325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.26386807" y3="-0.25032958" z3="6.33179182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.65887507" y3="0.55713867" z3="5.61027956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.14719607" y3="-1.35753006" z3="4.71460807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.1341771" y3="-1.46971721" z3="4.22112496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.86554862" y3="-2.35578515" z3="5.0893746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.10631987" y3="-0.9137243" z3="3.68288301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.01824052" y3="-1.68911041" z3="2.89363233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.88594951" y3="-0.86763349" z3="4.17316212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.39247036" y3="0.43266692" z3="3.01599156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.40142096" y3="1.23013679" z3="3.78163455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.41193592" y3="0.41560735" z3="2.58436193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.61688053" y3="0.79152046" z3="1.92707167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.6158026" y3="0.03698279" z3="1.11723919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.39855591" y3="1.77499565" z3="1.4731237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.6427602" y3="0.83080511" z3="2.33821025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.70501461" y3="-2.68688076" z3="7.71098516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.18373466" y3="-0.94937646" z3="7.02861806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.2582929" y3="-0.76634072" z3="6.93743112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.86085534" y3="-2.69495209" z3="8.40434623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.78100501" y3="-1.22578449" z3="10.71856273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.77207256" y3="-1.86161142" z3="11.62375024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.51951659" y3="-0.41743823" z3="10.8825738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.12895999" y3="-1.84427674" z3="9.87227571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.60502697" y3="-0.66950027" z3="10.40966091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.29485737" y3="-1.50374645" z3="10.21689617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.02309703" y3="-0.13756582" z3="11.2825687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.61928944" y3="0.25385745" z3="9.19731982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.00662864" y3="-0.18066275" z3="8.3894354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.14846382" y3="1.22601026" z3="9.46244602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.03430653" y3="0.55659429" z3="8.69412791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-3.01330161" y3="0.46610793" z3="9.43832788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.03530233" y3="1.30403422" z3="7.85655579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.6823,-2.6179,11.2241;-2.7749,-2.6014,11.8554;-4.5601,-2.6276,11.8962;-3.6899,-1.6826,10.6363;-3.6775,-3.837,10.3031;-4.651,-3.9162,9.7846;-3.5512,-4.7675,10.8905;-2.5838,-3.7794,9.2437;-2.5594,-4.7234,8.6603;-1.5855,-3.6698,9.7056;-1.8158,-2.1492,7.6793;-1.2902,-.4332,5.9327;-.2639,-.2503,6.3318;-1.6589,.5571,5.6103;-1.1472,-1.3575,4.7146;-2.1342,-1.4697,4.2211;-.8655,-2.3558,5.0894;-.1063,-.9137,3.6829;-.0182,-1.6891,2.8936;.8859,-.8676,4.1732;-.3925,.4327,3.016;-.4014,1.2301,3.7816;-1.4119,.4156,2.5844;.6169,.7915,1.9271;.6158,.037,1.1172;.3986,1.775,1.4731;1.6428,.8308,2.3382;-.705,-2.6869,7.711;-2.1837,-.9494,7.0286;-3.2583,-.7663,6.9374;-2.8609,-2.695,8.4043;.781,-1.2258,10.7186;.7721,-1.8616,11.6238;1.5195,-.4174,10.8826;1.129,-1.8443,9.8723;-.605,-.6695,10.4097;-1.2949,-1.5037,10.2169;-1.0231,-.1376,11.2826;-.6193,.2539,9.1973;-.0066,-.1807,8.3894;-.1485,1.226,9.4624;-2.0343,.5566,8.6941;-3.0133,.4661,9.4383;-2.0353,1.304,7.8566;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603781353422</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">0.005656341822 0.001112254071 0.028786414085 0.008706221374</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020182409 -0.002608370 0.000221782 0.000259530 0.000644526 0.000793594 0.001391269 0.001506376 0.001779692 0.002390579 0.003225152 0.003373431 0.004496864 0.004678337 0.005250070 0.007407221 0.008118647 0.008617195 0.010597369 0.010710907 0.011873712 0.015450502 0.018577010 0.018689767 0.023551913 0.023828581 0.025527464 0.027596500 0.032151982 0.033472828 0.033816318 0.037436243 0.039526979 0.041968535 0.044535232 0.045206638 0.050741111 0.051220795 0.051242986 0.052367789 0.054516851 0.055051975 0.057765972 0.059347692 0.062334789 0.064014238 0.066181706 0.066394250 0.068549212 0.074875582 0.076871273 0.077893436 0.080661650 0.082583843 0.084430201 0.085702318 0.097242006 0.100713661 0.102645888 0.105015526 0.113052965 0.114889621 0.118007862 0.127237322 0.131761058 0.134678904 0.141949222 0.147101821 0.148771803 0.151438526 0.152936869 0.157452873 0.170748077 0.172471907 0.174152167 0.190096980 0.193053055 0.203225336 0.204618781 0.206599507 0.216204424 0.221488716 0.237377089 0.250366393 0.255709689 0.295953598 0.317671874 0.357904636 0.364502206 0.412922720 0.429819861 0.498599524 0.544599265 0.562640256 0.612994501 0.637315594 0.649896952 0.679866300 0.748172591 0.755135911 0.770221427 0.782669586 0.787356833 0.789000735 0.792367647 0.795704805 0.807301192 0.815873895 0.817528613 0.828707353 0.839617874 0.841512921 0.848085981 0.863652704 0.886856560 0.890758122 0.894751879 0.903649046 0.921410212 0.922814835 0.923832852 0.936481087 0.952480893 0.983675723 1.458976323 1.554511212</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">63</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.67421699" y3="-2.61753337" z3="11.23017764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.76364322" y3="-2.60039272" z3="11.85684992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.54868623" y3="-2.62695127" z3="11.90670211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.68504254" y3="-1.68260164" z3="10.64176147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.67366626" y3="-3.83737074" z3="10.30995889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.64975969" y3="-3.9173017" z3="9.79640683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.54446754" y3="-4.76735747" z3="10.89758456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.58494983" y3="-3.78089636" z3="9.24503885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.56401898" y3="-4.72563348" z3="8.66287217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58464717" y3="-3.67148145" z3="9.70233573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.82347347" y3="-2.15008415" z3="7.67670348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.30124533" y3="-0.43146838" z3="5.93167478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.28273789" y3="-0.26148936" z3="6.32546833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.67996703" y3="0.56062735" z3="5.60029152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.15923989" y3="-1.35823683" z3="4.71156592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.1427248" y3="-1.4635505" z3="4.2134508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.88191662" y3="-2.35838433" z3="5.08913632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.11024369" y3="-0.91708323" z3="3.68607896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.02393005" y3="-1.6868282" z3="2.89536062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.88103503" y3="-0.87173791" z3="4.18393645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.3859098" y3="0.43297666" z3="3.02117514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.39894269" y3="1.22484084" z3="3.78942968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.40137656" y3="0.41785076" z3="2.57708779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.6375871" y3="0.79175125" z3="1.94498341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.64234796" y3="0.04197984" z3="1.13326385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.4259684" y3="1.77696558" z3="1.48976313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.65908583" y3="0.828238" z3="2.36699666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.71192233" y3="-2.68681218" z3="7.70435807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.19431444" y3="-0.95018415" z3="7.02696845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.26936803" y3="-0.76875697" z3="6.93856838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.86533958" y3="-2.69731795" z3="8.4054222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.78623723" y3="-1.22216914" z3="10.70219765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.78456216" y3="-1.85845831" z3="11.60698424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.52363242" y3="-0.41185491" z3="10.86262924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.13146237" y3="-1.83827285" z3="9.85323852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.60299796" y3="-0.6695816" z3="10.40156342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.29049963" y3="-1.50541331" z3="10.21149305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.01723582" y3="-0.13933898" z3="11.27787919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.624892" y3="0.25510425" z3="9.19036904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.01529786" y3="-0.17683654" z3="8.37882815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.15517442" y3="1.22782423" z3="9.45437407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.04215786" y3="0.55603531" z3="8.69382571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-3.01791877" y3="0.46324674" z3="9.44170715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.04835533" y3="1.3033265" z3="7.85591129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.6742,-2.6175,11.2302;-2.7636,-2.6004,11.8568;-4.5487,-2.627,11.9067;-3.685,-1.6826,10.6418;-3.6737,-3.8374,10.31;-4.6498,-3.9173,9.7964;-3.5445,-4.7674,10.8976;-2.5849,-3.7809,9.245;-2.564,-4.7256,8.6629;-1.5846,-3.6715,9.7023;-1.8235,-2.1501,7.6767;-1.3012,-.4315,5.9317;-.2827,-.2615,6.3255;-1.68,.5606,5.6003;-1.1592,-1.3582,4.7116;-2.1427,-1.4636,4.2135;-.8819,-2.3584,5.0891;-.1102,-.9171,3.6861;-.0239,-1.6868,2.8954;.881,-.8717,4.1839;-.3859,.433,3.0212;-.3989,1.2248,3.7894;-1.4014,.4179,2.5771;.6376,.7918,1.945;.6423,.042,1.1333;.426,1.777,1.4898;1.6591,.8282,2.367;-.7119,-2.6868,7.7044;-2.1943,-.9502,7.027;-3.2694,-.7688,6.9386;-2.8653,-2.6973,8.4054;.7862,-1.2222,10.7022;.7846,-1.8585,11.607;1.5236,-.4119,10.8626;1.1315,-1.8383,9.8532;-.603,-.6696,10.4016;-1.2905,-1.5054,10.2115;-1.0172,-.1393,11.2779;-.6249,.2551,9.1904;-.0153,-.1768,8.3788;-.1552,1.2278,9.4544;-2.0422,.556,8.6938;-3.0179,.4632,9.4417;-2.0484,1.3033,7.8559;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603759728912</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">0.005868177528 0.001233043328 0.030424195142 0.008706178881</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020222304 -0.003157130 0.000246514 0.000262795 0.000645323 0.000791563 0.001392485 0.001504203 0.001779856 0.002392847 0.003225359 0.003378337 0.004500482 0.004680031 0.005249757 0.007407033 0.008134331 0.008614399 0.010602918 0.010712079 0.011873838 0.015449802 0.018579056 0.018692226 0.023563479 0.023839142 0.025525843 0.027616774 0.032163107 0.033473518 0.033818247 0.037444403 0.039546929 0.041969786 0.044547791 0.045207267 0.050746590 0.051236236 0.051243389 0.052371777 0.054611676 0.055054716 0.057768313 0.059355504 0.062339393 0.064036208 0.066186523 0.066398181 0.069163184 0.074899451 0.076871231 0.077900528 0.080692741 0.082893139 0.085664331 0.086137131 0.097528839 0.100737473 0.102652661 0.105097025 0.113054563 0.114902626 0.118014429 0.127286415 0.131912246 0.134793193 0.142004296 0.147218321 0.150133489 0.151870818 0.153087198 0.157456435 0.170835023 0.172726923 0.174175933 0.190105161 0.193071661 0.203419774 0.204651192 0.206599085 0.216327208 0.221827517 0.237365504 0.250691847 0.255711176 0.295953150 0.317690672 0.357907620 0.364579369 0.412922739 0.429833750 0.498602192 0.544603456 0.562659985 0.613003777 0.637315897 0.650181988 0.680508365 0.748188846 0.756414414 0.770333456 0.782690429 0.787357309 0.789036156 0.792385066 0.795838613 0.807471112 0.817505622 0.818539864 0.828740002 0.839618459 0.841512975 0.849987064 0.863753133 0.887958958 0.890792270 0.894906294 0.903742093 0.921427263 0.922887880 0.923834955 0.936534456 0.953252700 0.984896128 1.458978864 1.554515572</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">64</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.66605161" y3="-2.61627365" z3="11.23533254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.75272107" y3="-2.598923" z3="11.85789954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.53736553" y3="-2.62451423" z3="11.91581038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.6789936" y3="-1.68206757" z3="10.64582337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.6704286" y3="-3.83716595" z3="10.31669195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.64883794" y3="-3.91717959" z3="9.80775501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.53884057" y3="-4.76655934" z3="10.90471254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.58685592" y3="-3.78255795" z3="9.24660135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.56922526" y3="-4.72802488" z3="8.66533911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58420232" y3="-3.67303875" z3="9.698578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.83156182" y3="-2.15252931" z3="7.6749767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.31713199" y3="-0.43658352" z3="5.92614395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.29089639" y3="-0.25564037" z3="6.32422864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.68525722" y3="0.55395655" z3="5.60548574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.17317385" y3="-1.35908445" z3="4.70520974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.15622656" y3="-1.45820069" z3="4.20172425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.90353104" y3="-2.3620577" z3="5.07801517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.11605797" y3="-0.91971183" z3="3.68797231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.02628788" y3="-1.69298503" z3="2.89475414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.87024556" y3="-0.88908951" z3="4.18800092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.37983107" y3="0.433923" z3="3.02568662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.39960236" y3="1.22605422" z3="3.79753933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.38975488" y3="0.42784266" z3="2.57351008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.65565657" y3="0.79562606" z3="1.96254688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.67077089" y3="0.04560041" z3="1.14780213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.45257929" y3="1.78298708" z3="1.51096805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.67211426" y3="0.82738782" z3="2.39742086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.71941227" y3="-2.68747719" z3="7.70007166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.20573572" y3="-0.95384561" z3="7.02520463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.28140158" y3="-0.77238666" z3="6.94056529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.87075788" y3="-2.69990352" z3="8.40690546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.79284532" y3="-1.21593993" z3="10.68938536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.79640684" y3="-1.8530042" z3="11.59356819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.52822375" y3="-0.40313088" z3="10.84799519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.13709534" y3="-1.8310931" z3="9.83909487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.59971936" y3="-0.66780111" z3="10.39387664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.2852607" y3="-1.50631272" z3="10.20613773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.01262126" y3="-0.1391684" z3="11.27161331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.62994314" y3="0.25622655" z3="9.18263727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.02065742" y3="-0.17336884" z3="8.3700202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.16335017" y3="1.23074875" z3="9.44495743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.04970153" y3="0.55080607" z3="8.68970989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-3.02239128" y3="0.45452228" z3="9.44109404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.06051183" y3="1.29932537" z3="7.85300642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.6661,-2.6163,11.2353;-2.7527,-2.5989,11.8579;-4.5374,-2.6245,11.9158;-3.679,-1.6821,10.6458;-3.6704,-3.8372,10.3167;-4.6488,-3.9172,9.8078;-3.5388,-4.7666,10.9047;-2.5869,-3.7826,9.2466;-2.5692,-4.728,8.6653;-1.5842,-3.673,9.6986;-1.8316,-2.1525,7.675;-1.3171,-.4366,5.9261;-.2909,-.2556,6.3242;-1.6853,.554,5.6055;-1.1732,-1.3591,4.7052;-2.1562,-1.4582,4.2017;-.9035,-2.3621,5.078;-.1161,-.9197,3.688;-.0263,-1.693,2.8948;.8702,-.8891,4.188;-.3798,.4339,3.0257;-.3996,1.2261,3.7975;-1.3898,.4278,2.5735;.6557,.7956,1.9625;.6708,.0456,1.1478;.4526,1.783,1.511;1.6721,.8274,2.3974;-.7194,-2.6875,7.7001;-2.2057,-.9538,7.0252;-3.2814,-.7724,6.9406;-2.8708,-2.6999,8.4069;.7928,-1.2159,10.6894;.7964,-1.853,11.5936;1.5282,-.4031,10.848;1.1371,-1.8311,9.8391;-.5997,-.6678,10.3939;-1.2853,-1.5063,10.2061;-1.0126,-.1392,11.2716;-.6299,.2562,9.1826;-.0207,-.1734,8.37;-.1634,1.2307,9.445;-2.0497,.5508,8.6897;-3.0224,.4545,9.4411;-2.0605,1.2993,7.853;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603748120606</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">0.005645641996 0.001242979570 0.029710932131 0.008701662821</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020237119 -0.002761010 0.000240949 0.000264184 0.000645414 0.000791008 0.001379071 0.001501431 0.001779853 0.002384226 0.003226364 0.003375581 0.004498597 0.004680417 0.005250265 0.007407164 0.008144295 0.008623497 0.010618505 0.010716490 0.011873983 0.015457420 0.018581796 0.018701242 0.023557718 0.023837443 0.025534356 0.027619667 0.032162119 0.033477385 0.033823943 0.037471153 0.039546010 0.041969898 0.044552677 0.045207217 0.050746361 0.051239845 0.051245631 0.052371241 0.054648331 0.055060526 0.057771006 0.059360947 0.062346186 0.064049594 0.066191062 0.066402876 0.069568907 0.074931601 0.076871049 0.077904582 0.080707101 0.082967616 0.085686149 0.088334514 0.097618530 0.100749120 0.102659197 0.105133669 0.113055461 0.114911533 0.118021846 0.127335962 0.132017632 0.134981745 0.142069136 0.147297149 0.150649734 0.152448127 0.153603920 0.157456285 0.170950703 0.173022530 0.174222132 0.190141037 0.193095774 0.203556542 0.204681844 0.206607832 0.216374270 0.222189168 0.237411482 0.250876273 0.255720249 0.295952428 0.317700224 0.357927470 0.364676553 0.412924176 0.429858737 0.498601282 0.544603710 0.562657120 0.613005178 0.637315678 0.650429037 0.680995774 0.748192549 0.757212175 0.770449258 0.782694762 0.787357605 0.789041435 0.792396315 0.795915077 0.807540262 0.817507899 0.821222990 0.828832708 0.839618797 0.841513041 0.852246994 0.863759870 0.889565794 0.890962595 0.895382346 0.904013076 0.921427091 0.922887043 0.923838179 0.936537662 0.954682592 0.986331747 1.458991313 1.554515513</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">65</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.65762904" y3="-2.61542777" z3="11.24024017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.74133332" y3="-2.59816785" z3="11.85847426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.52575114" y3="-2.62230551" z3="11.92483516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.67267098" y3="-1.68168826" z3="10.64993326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.66726844" y3="-3.83734492" z3="10.32295367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.64819309" y3="-3.91728161" z3="9.81880152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.53355721" y3="-4.76612871" z3="10.91146924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.588656" y3="-3.7848204" z3="9.24773119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.5741145" y3="-4.7312053" z3="8.66782128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58385926" y3="-3.67503998" z3="9.6948797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.83815361" y3="-2.15651532" z3="7.6723782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.32358887" y3="-0.4386564" z3="5.92553194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.30149212" y3="-0.26991793" z3="6.31683335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.70056905" y3="0.55600117" z3="5.6015085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.18711373" y3="-1.3583199" z3="4.70068502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.16889464" y3="-1.44746194" z3="4.19394922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.92695212" y3="-2.36499234" z3="5.07183038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.12362281" y3="-0.92497768" z3="3.6871668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.0406947" y3="-1.68936568" z3="2.89104275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.86324483" y3="-0.89815311" z3="4.19666581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.37316615" y3="0.43526199" z3="3.0318938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.3950685" y3="1.21907978" z3="3.80854075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.37956959" y3="0.43437959" z3="2.56604842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.67575947" y3="0.79709557" z3="1.98155665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.69411884" y3="0.05407914" z3="1.1638159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.48006125" y3="1.78788564" z3="1.5305724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.68791707" y3="0.82435067" z3="2.42713179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.72574179" y3="-2.69145714" z3="7.6951389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.2134953" y3="-0.95864973" z3="7.02236493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.28864617" y3="-0.77776919" z3="6.93774106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.87547292" y3="-2.70329925" z3="8.40766138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.79867954" y3="-1.20762257" z3="10.67884943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.8076164" y3="-1.84413206" z3="11.58336967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.529562" y3="-0.39075791" z3="10.835319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.14447114" y3="-1.82111025" z3="9.82812574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.59700244" y3="-0.66710806" z3="10.38599186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.27904539" y3="-1.50907976" z3="10.20059578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.01074194" y3="-0.13967851" z3="11.26376775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.63415606" y3="0.25616259" z3="9.17431086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.02840312" y3="-0.17328665" z3="8.3585419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.1676415" y3="1.23184127" z3="9.43365125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.05714785" y3="0.54873204" z3="8.68849223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-3.02670014" y3="0.45100469" z3="9.44376264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.07367881" y3="1.29523488" z3="7.85039734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.6576,-2.6154,11.2402;-2.7413,-2.5982,11.8585;-4.5258,-2.6223,11.9248;-3.6727,-1.6817,10.6499;-3.6673,-3.8373,10.323;-4.6482,-3.9173,9.8188;-3.5336,-4.7661,10.9115;-2.5887,-3.7848,9.2477;-2.5741,-4.7312,8.6678;-1.5839,-3.675,9.6949;-1.8382,-2.1565,7.6724;-1.3236,-.4387,5.9255;-.3015,-.2699,6.3168;-1.7006,.556,5.6015;-1.1871,-1.3583,4.7007;-2.1689,-1.4475,4.1939;-.927,-2.365,5.0718;-.1236,-.925,3.6872;-.0407,-1.6894,2.891;.8632,-.8982,4.1967;-.3732,.4353,3.0319;-.3951,1.2191,3.8085;-1.3796,.4344,2.566;.6758,.7971,1.9816;.6941,.0541,1.1638;.4801,1.7879,1.5306;1.6879,.8244,2.4271;-.7257,-2.6915,7.6951;-2.2135,-.9586,7.0224;-3.2886,-.7778,6.9377;-2.8755,-2.7033,8.4077;.7987,-1.2076,10.6788;.8076,-1.8441,11.5834;1.5296,-.3908,10.8353;1.1445,-1.8211,9.8281;-.597,-.6671,10.386;-1.279,-1.5091,10.2006;-1.0107,-.1397,11.2638;-.6342,.2562,9.1743;-.0284,-.1733,8.3585;-.1676,1.2318,9.4337;-2.0571,.5487,8.6885;-3.0267,.451,9.4438;-2.0737,1.2952,7.8504;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603747512829</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">0.005337073426 0.001036395917 0.029118317831 0.008708388919</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020236656 -0.001810562 0.000228514 0.000262575 0.000645427 0.000790671 0.001368381 0.001499741 0.001779716 0.002378585 0.003227446 0.003374195 0.004499179 0.004680970 0.005251321 0.007407070 0.008144312 0.008625821 0.010620640 0.010725219 0.011874044 0.015474197 0.018587490 0.018713178 0.023555720 0.023837093 0.025568396 0.027619833 0.032171367 0.033480630 0.033832396 0.037497856 0.039550840 0.041970056 0.044552155 0.045207940 0.050745075 0.051240673 0.051254982 0.052373452 0.054677998 0.055070139 0.057771991 0.059367644 0.062356318 0.064049874 0.066200253 0.066402456 0.069693467 0.074946034 0.076870950 0.077906435 0.080711193 0.082976011 0.085686346 0.089806498 0.097636813 0.100754364 0.102665653 0.105133479 0.113056043 0.114916704 0.118022068 0.127386278 0.132080460 0.135181492 0.142156991 0.147364382 0.150805911 0.152627151 0.154215098 0.157466185 0.171104746 0.173292164 0.174302182 0.190163042 0.193112858 0.203639061 0.204684449 0.206649455 0.216431583 0.222643655 0.237424735 0.251379026 0.255727865 0.295972817 0.317794022 0.357956889 0.364685868 0.412923984 0.429867063 0.498608229 0.544604548 0.562657791 0.613009527 0.637316316 0.650527834 0.681269692 0.748194433 0.757545369 0.770590464 0.782725766 0.787357761 0.789041395 0.792396441 0.795935449 0.807610634 0.817509459 0.822249885 0.828857203 0.839618794 0.841514294 0.854720112 0.863772120 0.890488928 0.891436463 0.896181109 0.904369424 0.921427235 0.922886747 0.923841889 0.936621144 0.956126787 0.987232891 1.458995863 1.554517263</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">66</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.64905039" y3="-2.61480207" z3="11.24465724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.72970507" y3="-2.59814541" z3="11.85842975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.51383089" y3="-2.62020938" z3="11.93355833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.66590615" y3="-1.6814837" z3="10.65369038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.66443411" y3="-3.83748274" z3="10.32839488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.64779497" y3="-3.91662637" z3="9.8288443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.52922391" y3="-4.76596063" z3="10.91707344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.5907225" y3="-3.78756292" z3="9.24807625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.58027418" y3="-4.73483122" z3="8.66960642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58376786" y3="-3.67854452" z3="9.6905057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.84541318" y3="-2.15952159" z3="7.66911172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.33791477" y3="-0.44323735" z3="5.91947697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.31176365" y3="-0.27334108" z3="6.31391948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.70350849" y3="0.55120734" z3="5.60321442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.20230392" y3="-1.3602199" z3="4.69197614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.1828858" y3="-1.43860731" z3="4.18269421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.94975822" y3="-2.37043081" z3="5.05880848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.13157912" y3="-0.92794936" z3="3.68578425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.04898571" y3="-1.69295471" z3="2.88509697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.85169392" y3="-0.91758443" z3="4.19329358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.36749585" y3="0.43684331" z3="3.03662374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.39364611" y3="1.21766232" z3="3.81861411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.36823666" y3="0.44751191" z3="2.56443327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.69341166" y3="0.80059827" z3="1.99954977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.72017726" y3="0.05933587" z3="1.17766163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.50776797" y3="1.79415688" z3="1.55308702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.70017062" y3="0.81971445" z3="2.45625011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.73225975" y3="-2.69310894" z3="7.68916255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.22426906" y3="-0.96220672" z3="7.01930383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.30033617" y3="-0.78135412" z3="6.93893651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.88017037" y3="-2.70710514" z3="8.40758332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.80523006" y3="-1.1969417" z3="10.67215104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.81917148" y3="-1.83140113" z3="11.57802377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.53109003" y3="-0.37487972" z3="10.82624401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.15467418" y3="-1.80974167" z3="9.82245492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.59444489" y3="-0.66614034" z3="10.37992454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.26980183" y3="-1.51304624" z3="10.19559554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.01026901" y3="-0.14029141" z3="11.2580767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.63830613" y3="0.25567626" z3="9.16754363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.03488192" y3="-0.17334515" z3="8.35036022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.17241158" y3="1.23210049" z3="9.4241504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.06288397" y3="0.5455928" z3="8.68655032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-3.0294728" y3="0.44536254" z3="9.44503788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.08404" y3="1.29268264" z3="7.84884111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.6491,-2.6148,11.2447;-2.7297,-2.5981,11.8584;-4.5138,-2.6202,11.9336;-3.6659,-1.6815,10.6537;-3.6644,-3.8375,10.3284;-4.6478,-3.9166,9.8288;-3.5292,-4.766,10.9171;-2.5907,-3.7876,9.2481;-2.5803,-4.7348,8.6696;-1.5838,-3.6785,9.6905;-1.8454,-2.1595,7.6691;-1.3379,-.4432,5.9195;-.3118,-.2733,6.3139;-1.7035,.5512,5.6032;-1.2023,-1.3602,4.692;-2.1829,-1.4386,4.1827;-.9498,-2.3704,5.0588;-.1316,-.9279,3.6858;-.049,-1.693,2.8851;.8517,-.9176,4.1933;-.3675,.4368,3.0366;-.3936,1.2177,3.8186;-1.3682,.4475,2.5644;.6934,.8006,1.9995;.7202,.0593,1.1777;.5078,1.7942,1.5531;1.7002,.8197,2.4563;-.7323,-2.6931,7.6892;-2.2243,-.9622,7.0193;-3.3003,-.7814,6.9389;-2.8802,-2.7071,8.4076;.8052,-1.1969,10.6722;.8192,-1.8314,11.578;1.5311,-.3749,10.8262;1.1547,-1.8097,9.8225;-.5944,-.6661,10.3799;-1.2698,-1.513,10.1956;-1.0103,-.1403,11.2581;-.6383,.2557,9.1675;-.0349,-.1733,8.3504;-.1724,1.2321,9.4242;-2.0629,.5456,8.6866;-3.0295,.4454,9.445;-2.084,1.2927,7.8488;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603745992057</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">0.003386770078 0.000763664591 0.028228433321 0.008667460002</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020242090 -0.001025585 0.000237955 0.000257792 0.000647860 0.000801304 0.001357283 0.001498252 0.001781083 0.002371266 0.003229949 0.003376175 0.004505217 0.004681670 0.005252384 0.007408836 0.008145737 0.008624767 0.010620762 0.010726500 0.011874170 0.015485910 0.018588987 0.018731423 0.023555139 0.023837856 0.025594119 0.027621958 0.032194074 0.033480340 0.033836389 0.037514929 0.039564286 0.041970137 0.044556193 0.045209139 0.050744159 0.051243228 0.051278034 0.052372864 0.054691776 0.055074506 0.057774770 0.059367180 0.062361797 0.064050608 0.066203537 0.066402754 0.069736810 0.074952374 0.076870714 0.077909855 0.080712600 0.082974949 0.085689353 0.090710538 0.097635866 0.100754500 0.102666983 0.105133809 0.113059524 0.114918695 0.118022106 0.127426451 0.132103889 0.135451219 0.142246070 0.147414412 0.150841018 0.152666332 0.154423122 0.157477099 0.171197678 0.173456959 0.174397313 0.190195877 0.193117302 0.203666946 0.204684642 0.206692252 0.216437669 0.222916434 0.237430682 0.251552803 0.255744347 0.295979386 0.317836990 0.357967764 0.364709148 0.412928347 0.429901823 0.498607780 0.544606160 0.562668283 0.613027984 0.637319177 0.650579821 0.681431673 0.748197895 0.757591193 0.770725369 0.782800717 0.787357802 0.789058092 0.792397583 0.795937811 0.807612753 0.817514891 0.822866088 0.828895048 0.839618786 0.841514592 0.855865492 0.863841628 0.890662773 0.891990751 0.897050085 0.904717047 0.921434232 0.922898751 0.923842729 0.936705813 0.957162249 0.987736953 1.459000429 1.554519463</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">67</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.64083422" y3="-2.61495134" z3="11.24727521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.71892254" y3="-2.60024784" z3="11.85718925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.50265438" y3="-2.61762087" z3="11.93972645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.6579037" y3="-1.6820359" z3="10.6556958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.66317043" y3="-3.83812564" z3="10.33201187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.64858391" y3="-3.91480945" z3="9.83629331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.52817044" y3="-4.76662443" z3="10.92071859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.59354764" y3="-3.79160782" z3="9.24763349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.58729586" y3="-4.73950211" z3="8.66989802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58464715" y3="-3.68431878" z3="9.68579328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.84838967" y3="-2.16438443" z3="7.66831651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.3385245" y3="-0.44986327" z3="5.91834324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.31129762" y3="-0.29496601" z3="6.30755464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.70295365" y3="0.55157517" z3="5.60688695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.21723385" y3="-1.35845298" z3="4.68381441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.20029307" y3="-1.42360035" z3="4.17219556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.97798665" y3="-2.37490723" z3="5.04239002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.14159986" y3="-0.93445834" z3="3.67926386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.07171626" y3="-1.69146833" z3="2.87245745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.84359654" y3="-0.93768781" z3="4.19199918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.36043667" y3="0.44071166" z3="3.04213721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.37899795" y3="1.21418198" z3="3.83063909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.36084891" y3="0.46469228" z3="2.56441791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.70697672" y3="0.80301413" z3="2.01157622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.72781867" y3="0.0692352" z3="1.18470241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.53087288" y3="1.80280072" z3="1.57225696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.71329623" y3="0.8118042" z3="2.47251927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.73493181" y3="-2.69661659" z3="7.69084461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.22699233" y3="-0.96944617" z3="7.01585054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.30243994" y3="-0.78811183" z3="6.934148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.88336197" y3="-2.71133953" z3="8.40700172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.81041028" y3="-1.18139263" z3="10.67479298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.82794086" y3="-1.81447784" z3="11.58122805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.52799305" y3="-0.35226451" z3="10.83062341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.16796835" y3="-1.7926562" z3="9.82681983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.59333899" y3="-0.66374115" z3="10.37695082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.26180213" y3="-1.51727693" z3="10.1919894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.01725499" y3="-0.1395419" z3="11.25170425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.64148804" y3="0.25458416" z3="9.16265422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.03980218" y3="-0.17615359" z3="8.34506556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.17591515" y3="1.23217242" z3="9.41570795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.0674915" y3="0.54155761" z3="8.68441198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-3.03275534" y3="0.43942012" z3="9.44368605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.09165206" y3="1.28628947" z3="7.8451873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.6408,-2.615,11.2473;-2.7189,-2.6002,11.8572;-4.5027,-2.6176,11.9397;-3.6579,-1.682,10.6557;-3.6632,-3.8381,10.332;-4.6486,-3.9148,9.8363;-3.5282,-4.7666,10.9207;-2.5935,-3.7916,9.2476;-2.5873,-4.7395,8.6699;-1.5846,-3.6843,9.6858;-1.8484,-2.1644,7.6683;-1.3385,-.4499,5.9183;-.3113,-.295,6.3076;-1.703,.5516,5.6069;-1.2172,-1.3585,4.6838;-2.2003,-1.4236,4.1722;-.978,-2.3749,5.0424;-.1416,-.9345,3.6793;-.0717,-1.6915,2.8725;.8436,-.9377,4.192;-.3604,.4407,3.0421;-.379,1.2142,3.8306;-1.3608,.4647,2.5644;.707,.803,2.0116;.7278,.0692,1.1847;.5309,1.8028,1.5723;1.7133,.8118,2.4725;-.7349,-2.6966,7.6908;-2.227,-.9694,7.0159;-3.3024,-.7881,6.9341;-2.8834,-2.7113,8.407;.8104,-1.1814,10.6748;.8279,-1.8145,11.5812;1.528,-.3523,10.8306;1.168,-1.7927,9.8268;-.5933,-.6637,10.377;-1.2618,-1.5173,10.192;-1.0173,-.1395,11.2517;-.6415,.2546,9.1627;-.0398,-.1762,8.3451;-.1759,1.2322,9.4157;-2.0675,.5416,8.6844;-3.0328,.4394,9.4437;-2.0917,1.2863,7.8452;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603734584106</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">0.003629422975 0.000707252992 0.027786247819 0.008803435899</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020251792 -0.000690836 0.000140379 0.000297031 0.000650433 0.000825303 0.001366028 0.001497728 0.001785580 0.002366359 0.003234213 0.003382123 0.004518730 0.004681880 0.005251923 0.007422624 0.008160855 0.008628025 0.010628353 0.010732371 0.011874901 0.015508944 0.018590642 0.018732712 0.023561187 0.023838307 0.025633396 0.027628051 0.032217259 0.033480600 0.033838372 0.037518916 0.039577955 0.041970182 0.044565860 0.045210268 0.050747584 0.051246932 0.051323540 0.052387155 0.054729350 0.055084654 0.057778114 0.059368992 0.062372199 0.064069155 0.066209911 0.066408247 0.069754458 0.074963884 0.076871524 0.077909484 0.080712985 0.082994657 0.085716222 0.090940612 0.097637572 0.100754623 0.102667470 0.105140465 0.113080933 0.114919242 0.118026275 0.127449294 0.132117764 0.135573426 0.142319640 0.147425880 0.150880184 0.152682697 0.154455921 0.157501882 0.171252604 0.173530425 0.174467883 0.190195709 0.193121078 0.203680954 0.204699702 0.206777252 0.216455500 0.223252934 0.237557179 0.252083468 0.255771436 0.296066535 0.318018025 0.357969922 0.364710112 0.412930655 0.429952168 0.498610490 0.544610077 0.562669830 0.613028452 0.637333103 0.650580942 0.681545093 0.748204079 0.757681735 0.770904377 0.783017073 0.787357865 0.789071495 0.792399179 0.795938665 0.807614898 0.817516429 0.822872846 0.828911023 0.839620323 0.841543305 0.856873146 0.863975862 0.890797430 0.892150965 0.897329707 0.904924446 0.921434567 0.922898713 0.923874217 0.936909498 0.957583152 0.987771004 1.459005563 1.554576696</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">68</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.64970009" y3="-2.61585044" z3="11.24273195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.73074826" y3="-2.60034453" z3="11.85707099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.51487638" y3="-2.62063228" z3="11.93102417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.66538414" y3="-1.68230818" z3="10.65209315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.66566463" y3="-3.8380806" z3="10.32600604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.64863528" y3="-3.91584343" z3="9.82558086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.53190361" y3="-4.76700035" z3="10.91434498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.59103247" y3="-3.78858667" z3="9.24671287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.58078917" y3="-4.73555168" z3="8.66763756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58436353" y3="-3.68067384" z3="9.68992128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.84222207" y3="-2.16034871" z3="7.67001413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.33025202" y3="-0.44489031" z3="5.92104638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.30408227" y3="-0.28303403" z3="6.31294447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.69593604" y3="0.55312387" z3="5.60586214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.20207149" y3="-1.35877964" z3="4.69088527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.18499453" y3="-1.4344791" z3="4.18330778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.95215136" y3="-2.37073732" z3="5.05482406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.13344825" y3="-0.92939518" z3="3.68127963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.05779641" y3="-1.69138666" z3="2.87892221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.85271147" y3="-0.92094859" z3="4.18861694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.36765791" y3="0.43853271" z3="3.03604419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.38574405" y3="1.2177849" z3="3.81912142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.37168515" y3="0.45262433" z3="2.56774387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.68853286" y3="0.79996439" z3="1.99370347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.70628453" y3="0.06091975" z3="1.170733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.50335694" y3="1.79572785" z3="1.55002873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.69857682" y3="0.81550356" z3="2.44473303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.72930441" y3="-2.69406213" z3="7.6928969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.21911127" y3="-0.96370052" z3="7.01886847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.29461499" y3="-0.78211532" z3="6.93614799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.87868794" y3="-2.70733642" z3="8.40659857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.80386552" y3="-1.19229546" z3="10.68275651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.81564824" y3="-1.82618322" z3="11.58880396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.5265798" y3="-0.36807674" z3="10.84005341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.15882318" y3="-1.80489254" z3="9.83500734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.59586211" y3="-0.66549507" z3="10.38352158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.2689437" y3="-1.51440235" z3="10.19697364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.01734515" y3="-0.13965318" z3="11.25862918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.63674869" y3="0.25460604" z3="9.17012315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.03291481" y3="-0.17644333" z3="8.35426577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.16990382" y3="1.23074828" z3="9.42633144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.06034051" y3="0.54564259" z3="8.68686947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-3.02832915" y3="0.44636114" z3="9.44332531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.07949548" y3="1.2913757" z3="7.84826561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.6497,-2.6159,11.2427;-2.7307,-2.6003,11.8571;-4.5149,-2.6206,11.931;-3.6654,-1.6823,10.6521;-3.6657,-3.8381,10.326;-4.6486,-3.9158,9.8256;-3.5319,-4.767,10.9143;-2.591,-3.7886,9.2467;-2.5808,-4.7356,8.6676;-1.5844,-3.6807,9.6899;-1.8422,-2.1603,7.67;-1.3303,-.4449,5.921;-.3041,-.283,6.3129;-1.6959,.5531,5.6059;-1.2021,-1.3588,4.6909;-2.185,-1.4345,4.1833;-.9522,-2.3707,5.0548;-.1334,-.9294,3.6813;-.0578,-1.6914,2.8789;.8527,-.9209,4.1886;-.3677,.4385,3.036;-.3857,1.2178,3.8191;-1.3717,.4526,2.5677;.6885,.8,1.9937;.7063,.0609,1.1707;.5034,1.7957,1.55;1.6986,.8155,2.4447;-.7293,-2.6941,7.6929;-2.2191,-.9637,7.0189;-3.2946,-.7821,6.9361;-2.8787,-2.7073,8.4066;.8039,-1.1923,10.6828;.8156,-1.8262,11.5888;1.5266,-.3681,10.8401;1.1588,-1.8049,9.835;-.5959,-.6655,10.3835;-1.2689,-1.5144,10.197;-1.0173,-.1397,11.2586;-.6367,.2546,9.1701;-.0329,-.1764,8.3543;-.1699,1.2307,9.4263;-2.0603,.5456,8.6869;-3.0283,.4464,9.4433;-2.0795,1.2914,7.8483;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603770186354</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">0.001162809519 0.000264062168 0.030045560652 0.008696730423</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020254068 -0.000596569 0.000094208 0.000317643 0.000643086 0.000802398 0.001350421 0.001498826 0.001784053 0.002359466 0.003233121 0.003355370 0.004513178 0.004681201 0.005248446 0.007421969 0.008163709 0.008629061 0.010627631 0.010734816 0.011875063 0.015526199 0.018585908 0.018719983 0.023555506 0.023836366 0.025672551 0.027629369 0.032231233 0.033480294 0.033840675 0.037519340 0.039588584 0.041970675 0.044573539 0.045211335 0.050750178 0.051247730 0.051359518 0.052393799 0.054771122 0.055095842 0.057778166 0.059371234 0.062380427 0.064084463 0.066213547 0.066414097 0.069690610 0.074950882 0.076872780 0.077906275 0.080710692 0.082998436 0.085724899 0.091080561 0.097636952 0.100755699 0.102668886 0.105146143 0.113099395 0.114919785 0.118029200 0.127473687 0.132134789 0.135652242 0.142401468 0.147433146 0.150935317 0.152703880 0.154509479 0.157534951 0.171312044 0.173609259 0.174566972 0.190183964 0.193116504 0.203698343 0.204705456 0.206841688 0.216446474 0.223596503 0.237573893 0.252650052 0.255775265 0.296137986 0.318192384 0.357965193 0.364698473 0.412933380 0.430003567 0.498611873 0.544613078 0.562670831 0.613026120 0.637342848 0.650585558 0.681679211 0.748209113 0.757759905 0.771063835 0.783187366 0.787357944 0.789095152 0.792400948 0.795938003 0.807670522 0.817517916 0.822857379 0.828915648 0.839621254 0.841555455 0.857795014 0.864131031 0.890866344 0.892380471 0.897768435 0.905219841 0.921434458 0.922897853 0.923893841 0.937103640 0.958195151 0.987853571 1.459015315 1.554610360</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">69</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.65040864" y3="-2.6194701" z3="11.23899983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.73184944" y3="-2.60630907" z3="11.85398161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.51614791" y3="-2.62395234" z3="11.92667419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.66431915" y3="-1.68505565" z3="10.64971322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.66746402" y3="-3.84023133" z3="10.3203325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.64981443" y3="-3.91514569" z3="9.81817461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.53670874" y3="-4.77032095" z3="10.90746599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.59085104" y3="-3.7911487" z3="9.24290558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.58192528" y3="-4.73726663" z3="8.66241788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58467192" y3="-3.68612906" z3="9.68799901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.8358298" y3="-2.16098243" z3="7.67054792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.31975456" y3="-0.44760392" z3="5.92127981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.67577073" y3="0.5545593" z3="5.6117187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.95625726" y3="-2.37203529" z3="5.04591031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.13936607" y3="-0.92933355" z3="3.67136618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.07479435" y3="-1.6881754" z3="2.86499477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.85032447" y3="-0.93026826" z3="4.16883673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.3692844" y3="0.44184335" z3="3.03360487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.37364433" y3="1.21765412" z3="3.81987799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.67961983" y3="0.7974619" z3="1.98142431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.68336092" y3="0.0612344" z3="1.15550341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.49842641" y3="1.79566985" z3="1.54244064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.69367766" y3="0.80205555" z3="2.42165632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.72269568" y3="-2.69461163" z3="7.69704651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.21106369" y3="-0.96460871" z3="7.01792776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.28628144" y3="-0.78233116" z3="6.93273198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.87481423" y3="-2.70815409" z3="8.40406289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.80049562" y3="-1.18209503" z3="10.70701786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.80645618" y3="-1.8139679" z3="11.61491473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.51604328" y3="-0.35277495" z3="10.87009897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.16896334" y3="-1.7939701" z3="9.86460188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.5994501" y3="-0.66479309" z3="10.39194055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.26454402" y3="-1.5184128" z3="10.20019126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.03308211" y3="-0.13934117" z3="11.2616645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.63318843" y3="0.25269521" z3="9.17607115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.02872785" y3="-0.18282544" z3="8.3628693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.16354746" y3="1.22781525" z3="9.43135677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.05439427" y3="0.54802199" z3="8.68857055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-3.02536516" y3="0.45170662" z3="9.44167428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.06948764" y3="1.29194819" z3="7.84822913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.6504,-2.6195,11.239;-2.7318,-2.6063,11.854;-4.5161,-2.624,11.9267;-3.6643,-1.6851,10.6497;-3.6675,-3.8402,10.3203;-4.6498,-3.9151,9.8182;-3.5367,-4.7703,10.9075;-2.5909,-3.7911,9.2429;-2.5819,-4.7373,8.6624;-1.5847,-3.6861,9.688;-1.8358,-2.161,7.6705;-1.3198,-.4476,5.9213;-.2914,-.2965,6.3131;-1.6758,.5546,5.6117;-1.2029,-1.3575,4.6869;-2.1887,-1.4242,4.1875;-.9563,-2.372,5.0459;-.1394,-.9293,3.6714;-.0748,-1.6882,2.865;.8503,-.9303,4.1688;-.3693,.4418,3.0336;-.3736,1.2177,3.8199;-1.3772,.4662,2.5761;.6796,.7975,1.9814;.6834,.0612,1.1555;.4984,1.7957,1.5424;1.6937,.8021,2.4217;-.7227,-2.6946,7.697;-2.2111,-.9646,7.0179;-3.2863,-.7823,6.9327;-2.8748,-2.7082,8.4041;.8005,-1.1821,10.707;.8065,-1.814,11.6149;1.516,-.3528,10.8701;1.169,-1.794,9.8646;-.5995,-.6648,10.3919;-1.2645,-1.5184,10.2002;-1.0331,-.1393,11.2617;-.6332,.2527,9.1761;-.0287,-.1828,8.3629;-.1635,1.2278,9.4314;-2.0544,.548,8.6886;-3.0254,.4517,9.4417;-2.0695,1.2919,7.8482;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603786163111</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">0.001197868721 0.000322417531 0.032328462075 0.008700792251</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020255171 -0.000262753 0.000114321 0.000297150 0.000645339 0.000805010 0.001393617 0.001504809 0.001796981 0.002360340 0.003233560 0.003374718 0.004514173 0.004681532 0.005249599 0.007425049 0.008180928 0.008641408 0.010632205 0.010735504 0.011875185 0.015528944 0.018588574 0.018719367 0.023557924 0.023836903 0.025676528 0.027629701 0.032232636 0.033480784 0.033841028 0.037519556 0.039589476 0.041971706 0.044574293 0.045211454 0.050752495 0.051250999 0.051365873 0.052398820 0.054785241 0.055097963 0.057781968 0.059371353 0.062384507 0.064090618 0.066214136 0.066415465 0.069702118 0.074956622 0.076873906 0.077906524 0.080711596 0.083033374 0.085740994 0.091107667 0.097637057 0.100755622 0.102668799 0.105146172 0.113101286 0.114919750 0.118029637 0.127477641 0.132135209 0.135692825 0.142420348 0.147435834 0.150936825 0.152704494 0.154510088 0.157537418 0.171316881 0.173616474 0.174579110 0.190186024 0.193117553 0.203698796 0.204706049 0.206864248 0.216459893 0.223657467 0.237597792 0.252702948 0.255807816 0.296150255 0.318203596 0.357969034 0.364700452 0.412940850 0.430036357 0.498616890 0.544615644 0.562673224 0.613026304 0.637344159 0.650592459 0.681756053 0.748211094 0.757760662 0.771119252 0.783271509 0.787358099 0.789106799 0.792401962 0.795940260 0.807714762 0.817521560 0.822877499 0.828918394 0.839621400 0.841556797 0.857882474 0.864186239 0.890878562 0.892416634 0.897867803 0.905261455 0.921434930 0.922898263 0.923898240 0.937175429 0.958233782 0.987854707 1.459016954 1.554625223</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">70</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.66066252" y3="-2.61904902" z3="11.23439168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.74544822" y3="-2.6049886" z3="11.85415525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.53000133" y3="-2.62426923" z3="11.91733151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.67205171" y3="-1.68478529" z3="10.64510666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.67197766" y3="-3.8396091" z3="10.31551461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65162973" y3="-3.91529357" z3="9.80838146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.5434375" y3="-4.76970713" z3="10.90305264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.58991837" y3="-3.78896379" z3="9.24368275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.57690601" y3="-4.73472287" z3="8.66265137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58615919" y3="-3.68341184" z3="9.69405416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.82896615" y3="-2.1613946" z3="7.6721303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.30552174" y3="-0.44939157" z3="5.92386804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.27736434" y3="-0.30223253" z3="6.31611486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.19036181" y3="-1.35863164" z3="4.68889698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.17956216" y3="-1.43266414" z3="4.19059027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.93941643" y3="-2.37188003" z3="5.04549616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.13324878" y3="-0.92817583" z3="3.66736724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.06999306" y3="-1.6871218" z3="2.86135363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.85965891" y3="-0.9229566" z3="4.16136246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.37383318" y3="0.44154657" z3="3.030023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.36958429" y3="1.21968412" z3="3.81426052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.38833484" y3="0.4614891" z3="2.58576126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.65897547" y3="0.79962501" z3="1.96309789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.65181136" y3="0.06343302" z3="1.13797551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.46991024" y3="1.79710884" z3="1.52760787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.68001448" y3="0.80849098" z3="2.38932786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.71743225" y3="-2.69816053" z3="7.7008816">
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                        </atom>
                        <atom elementType="C" id="a29" x3="-2.19991055" y3="-0.96470935" z3="7.01855095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.27463229" y3="-0.77927789" z3="6.93169905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.87059758" y3="-2.70543369" z3="8.40446342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.79592989" y3="-1.18537138" z3="10.72275425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.79541348" y3="-1.8171699" z3="11.63071319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.51212518" y3="-0.35758308" z3="10.88989997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.16836382" y3="-1.79808555" z3="9.88255194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.60107441" y3="-0.66565921" z3="10.39956645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.2677023" y3="-1.51785553" z3="10.20422907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.03907856" y3="-0.14002887" z3="11.26659183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.62729568" y3="0.25187778" z3="9.18353558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.0200059" y3="-0.18459302" z3="8.37291482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.15694911" y3="1.22610891" z3="9.44106263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.0455606" y3="0.55003007" z3="8.68969951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-3.01996604" y3="0.45573999" z3="9.43808901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.05536401" y3="1.2927677" z3="7.84822694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.6607,-2.619,11.2344;-2.7454,-2.605,11.8542;-4.53,-2.6243,11.9173;-3.6721,-1.6848,10.6451;-3.672,-3.8396,10.3155;-4.6516,-3.9153,9.8084;-3.5434,-4.7697,10.9031;-2.5899,-3.789,9.2437;-2.5769,-4.7347,8.6627;-1.5862,-3.6834,9.6941;-1.829,-2.1614,7.6721;-1.3055,-.4494,5.9239;-.2774,-.3022,6.3161;-1.6606,.5547,5.6134;-1.1904,-1.3586,4.6889;-2.1796,-1.4327,4.1906;-.9394,-2.3719,5.0455;-.1332,-.9282,3.6674;-.07,-1.6871,2.8614;.8597,-.923,4.1614;-.3738,.4415,3.03;-.3696,1.2197,3.8143;-1.3883,.4615,2.5858;.659,.7996,1.9631;.6518,.0634,1.138;.4699,1.7971,1.5276;1.68,.8085,2.3893;-.7174,-2.6982,7.7009;-2.1999,-.9647,7.0186;-3.2746,-.7793,6.9317;-2.8706,-2.7054,8.4045;.7959,-1.1854,10.7228;.7954,-1.8172,11.6307;1.5121,-.3576,10.8899;1.1684,-1.7981,9.8826;-.6011,-.6657,10.3996;-1.2677,-1.5179,10.2042;-1.0391,-.14,11.2666;-.6273,.2519,9.1835;-.02,-.1846,8.3729;-.1569,1.2261,9.4411;-2.0456,.55,8.6897;-3.02,.4557,9.4381;-2.0554,1.2928,7.8482;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603803425981</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">0.002190652592 0.000412899098 0.027150604507 0.008703667150</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020255262 -0.000317373 0.000123363 0.000305347 0.000645210 0.000805585 0.001431925 0.001509758 0.001816215 0.002363469 0.003233759 0.003405501 0.004518463 0.004688702 0.005267424 0.007425807 0.008206097 0.008659492 0.010642502 0.010739028 0.011877484 0.015528446 0.018596605 0.018721892 0.023561857 0.023837091 0.025679438 0.027630091 0.032232626 0.033481046 0.033844249 0.037520639 0.039589253 0.041971774 0.044574183 0.045211591 0.050754429 0.051255151 0.051373836 0.052408068 0.054787191 0.055100084 0.057798566 0.059375001 0.062392591 0.064091762 0.066222004 0.066415891 0.069711387 0.074964736 0.076874106 0.077907368 0.080714052 0.083148931 0.085803275 0.091113190 0.097642913 0.100756061 0.102669284 0.105146483 0.113102162 0.114919890 0.118029757 0.127483874 0.132135170 0.135836672 0.142445177 0.147441971 0.150937935 0.152704193 0.154513006 0.157539802 0.171320083 0.173625798 0.174594599 0.190192391 0.193119297 0.203698991 0.204706672 0.206866057 0.216460990 0.223767073 0.237600396 0.252814524 0.255815173 0.296183360 0.318245462 0.357969058 0.364699887 0.412949780 0.430046841 0.498618040 0.544618644 0.562678507 0.613036055 0.637345588 0.650596378 0.681838282 0.748214687 0.757760585 0.771197485 0.783464008 0.787358497 0.789125841 0.792405045 0.795946845 0.807817899 0.817523209 0.822879333 0.828918915 0.839621547 0.841558087 0.858029343 0.864240768 0.890880977 0.892425609 0.897895828 0.905273350 0.921434881 0.922920698 0.923908036 0.937482274 0.958235359 0.987872280 1.459021607 1.554626000</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">71</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.67126773" y3="-2.61944145" z3="11.22826946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.75984846" y3="-2.60392665" z3="11.85365229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.54479201" y3="-2.62600895" z3="11.90594359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.68063417" y3="-1.68513582" z3="10.63896117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.67506573" y3="-3.84002907" z3="10.30928927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65141602" y3="-3.91703745" z3="9.79594957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.54905025" y3="-4.76979834" z3="10.89780882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.58643589" y3="-3.78827468" z3="9.24427389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.56913928" y3="-4.73388073" z3="8.66327758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58559306" y3="-3.68204633" z3="9.70103247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.81801261" y3="-2.16059697" z3="7.67588678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.29053153" y3="-0.44942102" z3="5.92649645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.26159573" y3="-0.30486657" z3="6.3189224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.64125591" y3="0.55534866" z3="5.61849297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.18011944" y3="-1.3579813" z3="4.69137938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.17031198" y3="-1.43119547" z3="4.20418863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.92193153" y3="-2.37088567" z3="5.05104544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.1318819" y3="-0.9233581" z3="3.66286389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.07082972" y3="-1.68358154" z3="2.85823999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.86381767" y3="-0.91307597" z3="4.14896437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.38256883" y3="0.44378293" z3="3.02317832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.37360377" y3="1.22316606" z3="3.8056414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.40041265" y3="0.46052868" z3="2.5866344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.64147895" y3="0.79796507" z3="1.94587832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.62715385" y3="0.05946912" z3="1.12212765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.44764091" y3="1.79400667" z3="1.50667119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.66482962" y3="0.80487845" z3="2.36217725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.70673765" y3="-2.69701668" z3="7.71053758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.18690978" y3="-0.96481305" z3="7.01975962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.26104897" y3="-0.77984369" z3="6.92966225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.86289229" y3="-2.70505825" z3="8.40362647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.78946979" y3="-1.19088196" z3="10.73653493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.78324829" y3="-1.82373166" z3="11.6436701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.50819163" y3="-0.3659765" z3="10.90776496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.16313937" y3="-1.80398008" z3="9.89725271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.604591" y3="-0.66568558" z3="10.4082492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.27316174" y3="-1.51533919" z3="10.21042863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.04349212" y3="-0.13772515" z3="11.27391832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.62249214" y3="0.25174916" z3="9.19199259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.01287446" y3="-0.18648676" z3="8.38389785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.15091741" y3="1.22493464" z3="9.45149483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.03774063" y3="0.55389001" z3="8.69209266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-3.0158965" y3="0.46261824" z3="9.43571461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.04227899" y3="1.2941303" z3="7.84852858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.6713,-2.6194,11.2283;-2.7598,-2.6039,11.8537;-4.5448,-2.626,11.9059;-3.6806,-1.6851,10.639;-3.6751,-3.84,10.3093;-4.6514,-3.917,9.7959;-3.5491,-4.7698,10.8978;-2.5864,-3.7883,9.2443;-2.5691,-4.7339,8.6633;-1.5856,-3.682,9.701;-1.818,-2.1606,7.6759;-1.2905,-.4494,5.9265;-.2616,-.3049,6.3189;-1.6413,.5553,5.6185;-1.1801,-1.358,4.6914;-2.1703,-1.4312,4.2042;-.9219,-2.3709,5.051;-.1319,-.9234,3.6629;-.0708,-1.6836,2.8582;.8638,-.9131,4.149;-.3826,.4438,3.0232;-.3736,1.2232,3.8056;-1.4004,.4605,2.5866;.6415,.798,1.9459;.6272,.0595,1.1221;.4476,1.794,1.5067;1.6648,.8049,2.3622;-.7067,-2.697,7.7105;-2.1869,-.9648,7.0198;-3.261,-.7798,6.9297;-2.8629,-2.7051,8.4036;.7895,-1.1909,10.7365;.7832,-1.8237,11.6437;1.5082,-.366,10.9078;1.1631,-1.804,9.8973;-.6046,-.6657,10.4082;-1.2732,-1.5153,10.2104;-1.0435,-.1377,11.2739;-.6225,.2517,9.192;-.0129,-.1865,8.3839;-.1509,1.2249,9.4515;-2.0377,.5539,8.6921;-3.0159,.4626,9.4357;-2.0423,1.2941,7.8485;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603814829512</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">0.002429515136 0.000511583406 0.029596180895 0.008706949889</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020256595 -0.000649633 0.000121414 0.000306325 0.000650164 0.000806517 0.001466388 0.001534438 0.001842518 0.002365385 0.003237833 0.003432711 0.004525575 0.004700667 0.005298595 0.007425682 0.008241275 0.008687839 0.010651457 0.010752231 0.011888839 0.015531964 0.018617501 0.018747568 0.023578213 0.023839650 0.025680858 0.027630258 0.032236022 0.033481193 0.033851204 0.037525546 0.039590766 0.041971777 0.044578365 0.045211649 0.050756716 0.051275737 0.051393604 0.052413337 0.054787099 0.055099678 0.057827435 0.059378269 0.062423513 0.064091836 0.066255326 0.066415893 0.069736367 0.074997936 0.076874248 0.077907264 0.080723475 0.083425287 0.085941411 0.091114495 0.097647775 0.100756340 0.102670393 0.105151377 0.113102202 0.114919845 0.118029875 0.127492541 0.132136107 0.136123205 0.142476724 0.147450560 0.150940110 0.152703636 0.154519514 0.157544820 0.171320211 0.173631170 0.174606303 0.190238295 0.193122189 0.203699389 0.204709271 0.206863942 0.216477040 0.223857939 0.237649529 0.252829089 0.255821378 0.296214456 0.318275184 0.357970383 0.364703636 0.412978341 0.430054959 0.498633174 0.544620825 0.562686441 0.613066594 0.637346338 0.650600063 0.681958804 0.748219937 0.757765567 0.771345267 0.783831997 0.787358681 0.789153370 0.792411497 0.795958024 0.808113918 0.817523076 0.822924688 0.828923684 0.839621961 0.841558079 0.858134184 0.864333397 0.890881631 0.892426763 0.897896069 0.905287468 0.921435685 0.922925528 0.923912138 0.937898657 0.958261811 0.987888578 1.459029604 1.554649223</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">72</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.68090587" y3="-2.6172871" z3="11.22288373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.77345065" y3="-2.60103512" z3="11.85407259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.55870004" y3="-2.62322971" z3="11.89494433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.68664504" y3="-1.6836658" z3="10.63255481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.67865809" y3="-3.83866681" z3="10.30488702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65206731" y3="-3.91659605" z3="9.78598487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.55526055" y3="-4.76803753" z3="10.89469502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.58408842" y3="-3.78635097" z3="9.24574511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.56285675" y3="-4.73180549" z3="8.66437229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58569596" y3="-3.67972867" z3="9.7080057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.81047786" y3="-2.16040043" z3="7.67788192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.27804817" y3="-0.45119643" z3="5.92899224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.24991338" y3="-0.31052517" z3="6.32264169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.627212" y3="0.55488291" z3="5.61905435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.16728599" y3="-1.36002817" z3="4.69321898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.16184882" y3="-1.44347528" z3="4.20495317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.90642444" y3="-2.37061533" z3="5.04608417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.12612214" y3="-0.92237402" z3="3.65831734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.06505344" y3="-1.68396057" z3="2.85423267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.87245149" y3="-0.90626232" z3="4.13892293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.3876361" y3="0.44232912" z3="3.01892461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.37171581" y3="1.22437735" z3="3.79880598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.41091431" y3="0.45445757" z3="2.59639827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.62045421" y3="0.80117648" z3="1.92890944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.59804916" y3="0.06333664" z3="1.10612661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.41804473" y3="1.79640088" z3="1.49562979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.65103919" y3="0.81617883" z3="2.33279241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.69977649" y3="-2.69909256" z3="7.71326633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.17662547" y3="-0.96330892" z3="7.02178863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.25074093" y3="-0.77680981" z3="6.93001398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.85739219" y3="-2.70257393" z3="8.40434525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.78359634" y3="-1.19536814" z3="10.75292586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.76956114" y3="-1.82692778" z3="11.6610413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.50301096" y3="-0.37194245" z3="10.92685202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.16067601" y3="-1.81066046" z3="9.91688587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.60662127" y3="-0.6670673" z3="10.4158676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.27675944" y3="-1.51509213" z3="10.21549812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.04926218" y3="-0.13761745" z3="11.27812223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.61589968" y3="0.24957784" z3="9.19879053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.0036988" y3="-0.1906802" z3="8.39386104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.14288505" y3="1.2215878" z3="9.46014466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.02807622" y3="0.55467649" z3="8.6919887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-3.00950674" y3="0.46722255" z3="9.43218692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.02701946" y3="1.29556497" z3="7.84876174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.6809,-2.6173,11.2229;-2.7735,-2.601,11.8541;-4.5587,-2.6232,11.8949;-3.6866,-1.6837,10.6326;-3.6787,-3.8387,10.3049;-4.6521,-3.9166,9.786;-3.5553,-4.768,10.8947;-2.5841,-3.7864,9.2457;-2.5629,-4.7318,8.6644;-1.5857,-3.6797,9.708;-1.8105,-2.1604,7.6779;-1.278,-.4512,5.929;-.2499,-.3105,6.3226;-1.6272,.5549,5.6191;-1.1673,-1.36,4.6932;-2.1618,-1.4435,4.205;-.9064,-2.3706,5.0461;-.1261,-.9224,3.6583;-.0651,-1.684,2.8542;.8725,-.9063,4.1389;-.3876,.4423,3.0189;-.3717,1.2244,3.7988;-1.4109,.4545,2.5964;.6205,.8012,1.9289;.598,.0633,1.1061;.418,1.7964,1.4956;1.651,.8162,2.3328;-.6998,-2.6991,7.7133;-2.1766,-.9633,7.0218;-3.2507,-.7768,6.93;-2.8574,-2.7026,8.4043;.7836,-1.1954,10.7529;.7696,-1.8269,11.661;1.503,-.3719,10.9269;1.1607,-1.8107,9.9169;-.6066,-.6671,10.4159;-1.2768,-1.5151,10.2155;-1.0493,-.1376,11.2781;-.6159,.2496,9.1988;-.0037,-.1907,8.3939;-.1429,1.2216,9.4601;-2.0281,.5547,8.692;-3.0095,.4672,9.4322;-2.027,1.2956,7.8488;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603821677900</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">0.003448694267 0.000674798725 0.027456016649 0.008700789504</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020257321 -0.001007670 0.000121314 0.000307466 0.000650412 0.000808616 0.001468014 0.001535104 0.001844745 0.002368885 0.003238084 0.003456399 0.004534069 0.004709237 0.005334751 0.007425726 0.008265702 0.008709933 0.010654379 0.010772911 0.011908710 0.015554656 0.018628034 0.018844242 0.023583037 0.023839988 0.025681902 0.027633256 0.032253435 0.033481335 0.033856919 0.037536712 0.039599172 0.041971921 0.044594945 0.045211656 0.050759148 0.051299417 0.051414987 0.052429375 0.054787656 0.055099947 0.057881100 0.059382307 0.062474209 0.064106943 0.066299126 0.066416020 0.069770724 0.075026407 0.076874751 0.077907815 0.080739311 0.083825561 0.086177968 0.091122622 0.097669306 0.100758247 0.102673860 0.105185684 0.113102433 0.114919824 0.118030195 0.127504565 0.132138076 0.136675794 0.142520972 0.147463456 0.150954840 0.152707115 0.154519824 0.157548514 0.171325136 0.173641598 0.174627066 0.190327390 0.193123970 0.203700702 0.204714615 0.206864911 0.216491781 0.223920087 0.237667947 0.252862787 0.255831256 0.296263741 0.318335323 0.357976680 0.364703806 0.413017286 0.430061683 0.498653871 0.544620971 0.562709449 0.613140991 0.637347328 0.650603359 0.682154405 0.748221812 0.757769847 0.771554070 0.784487504 0.787359167 0.789199384 0.792420187 0.795980784 0.808767883 0.817523648 0.822990855 0.828934480 0.839622491 0.841558270 0.858230546 0.864424276 0.890893083 0.892439240 0.897937887 0.905303303 0.921435744 0.922943355 0.923913854 0.938676430 0.958349818 0.987905777 1.459030219 1.554707560</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">73</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.6903528" y3="-2.61416493" z3="11.2167979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.78661941" y3="-2.59690412" z3="11.85321317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.57214385" y3="-2.61949615" z3="11.88372953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.69288864" y3="-1.6812068" z3="10.62535692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.68254991" y3="-3.83662918" z3="10.30029269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65322659" y3="-3.9157755" z3="9.77656439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.56170898" y3="-4.7651114" z3="10.89202288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.5826621" y3="-3.78521154" z3="9.24682567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.5579177" y3="-4.73151688" z3="8.6673193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58673448" y3="-3.67737928" z3="9.71406002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.80099511" y3="-2.16259986" z3="7.67992287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.26221917" y3="-0.45466683" z3="5.92983303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.23258466" y3="-0.3160372" z3="6.3238516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.60805786" y3="0.55262286" z3="5.62363309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.15668512" y3="-1.36167476" z3="4.69280474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.150591" y3="-1.4405982" z3="4.21633223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.88653505" y3="-2.3733967" z3="5.05130609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.1226603" y3="-0.91861147" z3="3.65323439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.06233111" y3="-1.67894911" z3="2.84900807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.87874038" y3="-0.89606047" z3="4.12869647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.39653252" y3="0.44467155" z3="3.01491955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.37844095" y3="1.22768026" z3="3.79398993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.42349231" y3="0.4513227" z3="2.59985336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.60081854" y3="0.80475124" z3="1.91518584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.57326318" y3="0.06370585" z3="1.09355046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.39058871" y3="1.79893861" z3="1.47883614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.63264618" y3="0.81816501" z3="2.30740424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.69147865" y3="-2.7019493" z3="7.7225754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.1632615" y3="-0.96724811" z3="7.02029813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.23668374" y3="-0.77900581" z3="6.92555886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.85186119" y3="-2.70324656" z3="8.40238047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.77768254" y3="-1.19997455" z3="10.76812497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.75772364" y3="-1.83092981" z3="11.67639489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.49886486" y3="-0.37855635" z3="10.94595473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.15743915" y3="-1.81664817" z3="9.93426506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.60965677" y3="-0.66806065" z3="10.42346069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.28116446" y3="-1.51433016" z3="10.22056282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.05492265" y3="-0.13602105" z3="11.28312022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.61043712" y3="0.24684014" z3="9.20510629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.00391237" y3="-0.19650183" z3="8.40326065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.13599308" y3="1.21794958" z3="9.46718786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.01951483" y3="0.55617529" z3="8.6922002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-3.00457932" y3="0.47126005" z3="9.42691143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.01255839" y3="1.29376692" z3="7.84646561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.6904,-2.6142,11.2168;-2.7866,-2.5969,11.8532;-4.5721,-2.6195,11.8837;-3.6929,-1.6812,10.6254;-3.6825,-3.8366,10.3003;-4.6532,-3.9158,9.7766;-3.5617,-4.7651,10.892;-2.5827,-3.7852,9.2468;-2.5579,-4.7315,8.6673;-1.5867,-3.6774,9.7141;-1.801,-2.1626,7.6799;-1.2622,-.4547,5.9298;-.2326,-.316,6.3239;-1.6081,.5526,5.6236;-1.1567,-1.3617,4.6928;-2.1506,-1.4406,4.2163;-.8865,-2.3734,5.0513;-.1227,-.9186,3.6532;-.0623,-1.6789,2.849;.8787,-.8961,4.1287;-.3965,.4447,3.0149;-.3784,1.2277,3.794;-1.4235,.4513,2.5999;.6008,.8048,1.9152;.5733,.0637,1.0936;.3906,1.7989,1.4788;1.6326,.8182,2.3074;-.6915,-2.7019,7.7226;-2.1633,-.9672,7.0203;-3.2367,-.779,6.9256;-2.8519,-2.7032,8.4024;.7777,-1.2,10.7681;.7577,-1.8309,11.6764;1.4989,-.3786,10.946;1.1574,-1.8166,9.9343;-.6097,-.6681,10.4235;-1.2812,-1.5143,10.2206;-1.0549,-.136,11.2831;-.6104,.2468,9.2051;.0039,-.1965,8.4033;-.136,1.2179,9.4672;-2.0195,.5562,8.6922;-3.0046,.4713,9.4269;-2.0126,1.2938,7.8465;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603825131924</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">0.004243088383 0.000821528153 0.025927307325 0.008701467958</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020258872 -0.001464005 0.000123344 0.000307486 0.000650707 0.000812905 0.001470759 0.001543410 0.001851246 0.002371528 0.003237508 0.003453518 0.004533175 0.004707925 0.005328217 0.007425898 0.008268975 0.008712524 0.010654777 0.010790708 0.011919132 0.015560786 0.018629768 0.018936701 0.023599549 0.023840887 0.025683980 0.027638486 0.032274524 0.033481638 0.033862097 0.037553028 0.039610272 0.041972456 0.044618213 0.045211661 0.050765144 0.051311753 0.051460160 0.052458226 0.054788896 0.055102053 0.057919966 0.059382895 0.062521943 0.064150089 0.066340568 0.066417361 0.069830647 0.075048144 0.076877601 0.077910478 0.080754128 0.084184899 0.086533012 0.091131719 0.097752394 0.100768202 0.102686946 0.105293248 0.113102362 0.114919761 0.118030312 0.127518450 0.132140756 0.137652813 0.142596492 0.147470117 0.150992564 0.152712569 0.154521391 0.157549590 0.171332907 0.173654916 0.174665270 0.190503976 0.193127435 0.203702862 0.204724895 0.206899207 0.216533829 0.223926441 0.237739103 0.252873029 0.255841503 0.296305598 0.318394660 0.357977762 0.364703752 0.413062528 0.430092933 0.498706633 0.544621429 0.562734271 0.613272935 0.637353395 0.650603196 0.682430179 0.748221796 0.757804426 0.771846663 0.785504256 0.787362120 0.789284639 0.792432676 0.796008405 0.809959806 0.817530978 0.823112020 0.828983839 0.839623554 0.841558424 0.858299051 0.864537618 0.890917105 0.892471844 0.898148918 0.905370345 0.921438201 0.922945690 0.923914904 0.939491787 0.958409173 0.987911984 1.459030294 1.554751979</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">74</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.69996866" y3="-2.61182171" z3="11.20986756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.79972408" y3="-2.59292487" z3="11.85118938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.58537683" y3="-2.61687219" z3="11.87198815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.70001339" y3="-1.67957914" z3="10.61723171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.68612739" y3="-3.83563524" z3="10.29516343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65351717" y3="-3.91586707" z3="9.76548257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.56867478" y3="-4.76317255" z3="10.8889212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.57986635" y3="-3.78529191" z3="9.24822657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.551728" y3="-4.73213439" z3="8.66953722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58677548" y3="-3.67687403" z3="9.72135426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.79053196" y3="-2.16240755" z3="7.68444306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="H" id="a14" x3="-1.59044411" y3="0.55330861" z3="5.6275147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.88393173" y3="-0.88638441" z3="4.11596627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.40490666" y3="0.44506693" z3="3.00694329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.54859753" y3="0.0660181" z3="1.07710035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.36466141" y3="1.79754282" z3="1.46441752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.61925375" y3="0.82897902" z3="2.2839909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.68062213" y3="-2.70137908" z3="7.73134731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.15107455" y3="-0.9660523" z3="7.02408582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.22415645" y3="-0.77967781" z3="6.92477525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.84452875" y3="-2.70388498" z3="8.4014004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.77121106" y3="-1.20540487" z3="10.78374605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.74411677" y3="-1.83575628" z3="11.6923818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.49442971" y3="-0.3865998" z3="10.96431585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.15250892" y3="-1.82430835" z3="9.95224405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61244175" y3="-0.66821322" z3="10.43223273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.28632804" y3="-1.51217632" z3="10.2277184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.05937728" y3="-0.13316609" z3="11.28917134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.60458851" y3="0.2448475" z3="9.21246522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.0112809" y3="-0.20230564" z3="8.41398306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.12727983" y3="1.21459815" z3="9.47491865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.01025761" y3="0.55726938" z3="8.69266637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.99893792" y3="0.47722769" z3="9.42382265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.99778658" y3="1.29463145" z3="7.84651081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7,-2.6118,11.2099;-2.7997,-2.5929,11.8512;-4.5854,-2.6169,11.872;-3.7,-1.6796,10.6172;-3.6861,-3.8356,10.2952;-4.6535,-3.9159,9.7655;-3.5687,-4.7632,10.8889;-2.5799,-3.7853,9.2482;-2.5517,-4.7321,8.6695;-1.5868,-3.6769,9.7214;-1.7905,-2.1624,7.6844;-1.2473,-.4554,5.935;-.2189,-.3221,6.3291;-1.5904,.5533,5.6275;-1.1432,-1.3611,4.6976;-2.1436,-1.4523,4.221;-.8734,-2.37,5.0449;-.12,-.9144,3.649;-.0612,-1.6785,2.847;.8839,-.8864,4.116;-.4049,.4451,3.0069;-.3821,1.2298,3.7831;-1.435,.4468,2.6012;.5814,.8051,1.8975;.5486,.066,1.0771;.3647,1.7975,1.4644;1.6193,.829,2.284;-.6806,-2.7014,7.7313;-2.1511,-.9661,7.0241;-3.2242,-.7797,6.9248;-2.8445,-2.7039,8.4014;.7712,-1.2054,10.7837;.7441,-1.8358,11.6924;1.4944,-.3866,10.9643;1.1525,-1.8243,9.9522;-.6124,-.6682,10.4322;-1.2863,-1.5122,10.2277;-1.0594,-.1332,11.2892;-.6046,.2448,9.2125;.0113,-.2023,8.414;-.1273,1.2146,9.4749;-2.0103,.5573,8.6927;-2.9989,.4772,9.4238;-1.9978,1.2946,7.8465;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603823639564</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">0.005494639479 0.000979047426 0.029790958992 0.008706125688</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020259827 -0.001945333 0.000123615 0.000307711 0.000650700 0.000813037 0.001476298 0.001564295 0.001871300 0.002377240 0.003237120 0.003465132 0.004536885 0.004710378 0.005328834 0.007426725 0.008269302 0.008720539 0.010654442 0.010800046 0.011917993 0.015571658 0.018629496 0.018989923 0.023599311 0.023841049 0.025698897 0.027643375 0.032281810 0.033483343 0.033864538 0.037568080 0.039614324 0.041973133 0.044635246 0.045211676 0.050773537 0.051313327 0.051493149 0.052508383 0.054796064 0.055114334 0.057952575 0.059381993 0.062535658 0.064235742 0.066363551 0.066421919 0.069918814 0.075050701 0.076883023 0.077913988 0.080766627 0.084389509 0.086848964 0.091144664 0.097952437 0.100796977 0.102712548 0.105533568 0.113102311 0.114919729 0.118030361 0.127528321 0.132141698 0.139122439 0.142755253 0.147473875 0.151069159 0.152724721 0.154532342 0.157549513 0.171369258 0.173681152 0.174744979 0.190726146 0.193128504 0.203710166 0.204739727 0.206957029 0.216577859 0.223931907 0.237745089 0.252890775 0.255835432 0.296361958 0.318492420 0.357977722 0.364703893 0.413090805 0.430184096 0.498765531 0.544621255 0.562769166 0.613436312 0.637356887 0.650610662 0.682744590 0.748225099 0.757834697 0.772142431 0.786856703 0.787385426 0.789479213 0.792444241 0.796051049 0.811937775 0.817563251 0.823261879 0.829087254 0.839623594 0.841558539 0.858362591 0.864649560 0.890941781 0.892522436 0.898613605 0.905545107 0.921438218 0.922945946 0.923924440 0.940545538 0.958426870 0.987924950 1.459034307 1.554764132</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">75</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.71038104" y3="-2.60785424" z3="11.20358127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.81436596" y3="-2.58718475" z3="11.85073101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.60012071" y3="-2.61161587" z3="11.85981874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.70670423" y3="-1.67710529" z3="10.60886392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69012502" y3="-3.83351559" z3="10.29144487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65420908" y3="-3.91540432" z3="9.75603745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.57563285" y3="-4.75995182" z3="10.88764869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.57744481" y3="-3.78358842" z3="9.25106262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.54485851" y3="-4.73113658" z3="8.67359147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58736508" y3="-3.67411011" z3="9.73034653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.7814183" y3="-2.16463443" z3="7.68620344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.23416884" y3="-0.45970344" z3="5.93405939">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.13480544" y3="-1.36395189" z3="4.69374556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.13286328" y3="-1.44878811" z3="4.22819887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.85281517" y3="-2.37489447" z3="5.04768781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.11598063" y3="-0.91266189" z3="3.64225388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.0557332" y3="-1.67427233" z3="2.83927192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.89077857" y3="-0.87657644" z3="4.10675955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.41283368" y3="0.44514153" z3="3.00337724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.39004642" y3="1.23310419" z3="3.77801576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.44670713" y3="0.43945124" z3="2.60597399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.56187558" y3="0.81221644" z3="1.88578135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.52672584" y3="0.06745512" z3="1.06706831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.33487045" y3="1.80325781" z3="1.45078601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.60022867" y3="0.8357397" z3="2.25864944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.67255834" y3="-2.7053351" z3="7.73721903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.13877173" y3="-0.96931667" z3="7.02314928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.21210481" y3="-0.78033618" z3="6.92362187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.83834657" y3="-2.70299012" z3="8.40198697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.76525457" y3="-1.2102991" z3="10.7993932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.7315089" y3="-1.83822384" z3="11.70942815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.4902433" y3="-0.39340008" z3="10.98150593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.14868263" y3="-1.83228688" z3="9.97111057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61450421" y3="-0.66969828" z3="10.4397034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.29068909" y3="-1.5116481" z3="10.23386738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.06413075" y3="-0.13159539" z3="11.29306413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.59768566" y3="0.24106335" z3="9.21825172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.02056254" y3="-0.20897907" z3="8.42346347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.11945018" y3="1.20971355" z3="9.4815887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.00017715" y3="0.55742442" z3="8.69176968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.99216232" y3="0.4805335" z3="9.41821363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.98156458" y3="1.29323591" z3="7.84456331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7104,-2.6079,11.2036;-2.8144,-2.5872,11.8507;-4.6001,-2.6116,11.8598;-3.7067,-1.6771,10.6089;-3.6901,-3.8335,10.2914;-4.6542,-3.9154,9.756;-3.5756,-4.76,10.8876;-2.5774,-3.7836,9.2511;-2.5449,-4.7311,8.6736;-1.5874,-3.6741,9.7303;-1.7814,-2.1646,7.6862;-1.2342,-.4597,5.9341;-.2043,-.3282,6.3296;-1.5741,.5503,5.63;-1.1348,-1.364,4.6937;-2.1329,-1.4488,4.2282;-.8528,-2.3749,5.0477;-.116,-.9127,3.6423;-.0557,-1.6743,2.8393;.8908,-.8766,4.1068;-.4128,.4451,3.0034;-.39,1.2331,3.778;-1.4467,.4395,2.606;.5619,.8122,1.8858;.5267,.0675,1.0671;.3349,1.8033,1.4508;1.6002,.8357,2.2586;-.6726,-2.7053,7.7372;-2.1388,-.9693,7.0231;-3.2121,-.7803,6.9236;-2.8383,-2.703,8.402;.7653,-1.2103,10.7994;.7315,-1.8382,11.7094;1.4902,-.3934,10.9815;1.1487,-1.8323,9.9711;-.6145,-.6697,10.4397;-1.2907,-1.5116,10.2339;-1.0641,-.1316,11.2931;-.5977,.2411,9.2183;.0206,-.209,8.4235;-.1195,1.2097,9.4816;-2.0002,.5574,8.6918;-2.9922,.4805,9.4182;-1.9816,1.2932,7.8446;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603823671597</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">0.005864426656 0.001036786456 0.026903330417 0.008701365757</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020260542 -0.002042552 0.000124171 0.000307870 0.000650774 0.000812994 0.001476671 0.001569912 0.001876690 0.002380536 0.003236645 0.003477394 0.004541051 0.004715842 0.005331292 0.007426468 0.008272330 0.008740486 0.010654407 0.010801420 0.011923571 0.015566499 0.018631462 0.018991697 0.023605459 0.023840232 0.025718938 0.027643336 0.032282035 0.033486283 0.033867591 0.037576008 0.039614078 0.041973040 0.044638012 0.045211680 0.050778765 0.051313965 0.051525204 0.052548924 0.054804647 0.055142995 0.057968694 0.059380839 0.062537702 0.064325360 0.066376714 0.066434235 0.070006374 0.075053789 0.076889581 0.077918837 0.080775985 0.084492960 0.087084252 0.091156552 0.098221889 0.100847922 0.102746171 0.105856367 0.113102241 0.114919900 0.118030517 0.127533664 0.132141743 0.140643712 0.143168529 0.147475433 0.151162391 0.152745626 0.154557254 0.157550221 0.171404289 0.173717240 0.174863599 0.190994055 0.193128372 0.203716028 0.204762965 0.207043491 0.216642485 0.223976916 0.237789082 0.252896333 0.255830190 0.296396664 0.318556608 0.357977927 0.364705151 0.413105886 0.430380672 0.498810862 0.544621381 0.562799867 0.613575974 0.637357382 0.650627046 0.683012500 0.748230908 0.757884529 0.772394817 0.787325332 0.788080424 0.789974605 0.792457478 0.796102616 0.814563868 0.817695692 0.823530238 0.829338216 0.839623732 0.841559201 0.858409216 0.864769883 0.890962606 0.892585334 0.899322034 0.905912064 0.921440299 0.922947140 0.923945369 0.941586514 0.958429833 0.987955091 1.459039381 1.554768170</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">76</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.72035733" y3="-2.60408887" z3="11.19694809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.82866441" y3="-2.58167479" z3="11.84998312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.61448933" y3="-2.60760536" z3="11.84739141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.7135011" y3="-1.67407922" z3="10.60088237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69328941" y3="-3.8312937" z3="10.28696669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65422688" y3="-3.91530944" z3="9.74626051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.58105232" y3="-4.75647567" z3="10.88554677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.57491711" y3="-3.78242369" z3="9.2529309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.53800024" y3="-4.73107006" z3="8.6779606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58770892" y3="-3.6706172" z3="9.73755956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.77183065" y3="-2.16632731" z3="7.68917381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.21792206" y3="-0.46192248" z3="5.93882653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.18856447" y3="-0.33593979" z3="6.33339843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.55567624" y3="0.54987872" z3="5.63560987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.12043424" y3="-1.36367128" z3="4.69825268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.12539199" y3="-1.45929655" z3="4.23320351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.84154138" y3="-2.37200084" z3="5.04046865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.11289836" y3="-0.90721185" z3="3.63883697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.05339033" y3="-1.67230396" z3="2.83787607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.89562167" y3="-0.86598813" z3="4.09456085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.42284423" y3="0.44699829" z3="2.99645919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.39787136" y3="1.2344727" z3="3.76929778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.45870087" y3="0.43536473" z3="2.60618499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.54187534" y3="0.81332142" z3="1.87047052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.50351756" y3="0.07140147" z3="1.05315607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.30796712" y3="1.80208255" z3="1.43759016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.58536274" y3="0.84896279" z3="2.24003986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.66354917" y3="-2.70718756" z3="7.74585348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.12615298" y3="-0.97102154" z3="7.02453423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.19824101" y3="-0.78270355" z3="6.91933954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.83206524" y3="-2.70435982" z3="8.3999232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.75894134" y3="-1.21588648" z3="10.81491306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.71835217" y3="-1.84182604" z3="11.72608303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.48679152" y3="-0.40178204" z3="10.9990762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.14382323" y3="-1.84115938" z3="9.98996081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61723503" y3="-0.66992306" z3="10.44771476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.29562942" y3="-1.5095371" z3="10.24063626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.06810215" y3="-0.12773616" z3="11.2981962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.59152853" y3="0.23760645" z3="9.22403371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.02799483" y3="-0.2179152" z3="8.43282626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.109576" y3="1.20519351" z3="9.48649647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.99074125" y3="0.55765246" z3="8.69113561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.98623005" y3="0.48513818" z3="9.41333933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.96628523" y3="1.29165214" z3="7.84247473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7204,-2.6041,11.1969;-2.8287,-2.5817,11.85;-4.6145,-2.6076,11.8474;-3.7135,-1.6741,10.6009;-3.6933,-3.8313,10.287;-4.6542,-3.9153,9.7463;-3.5811,-4.7565,10.8855;-2.5749,-3.7824,9.2529;-2.538,-4.7311,8.678;-1.5877,-3.6706,9.7376;-1.7718,-2.1663,7.6892;-1.2179,-.4619,5.9388;-.1886,-.3359,6.3334;-1.5557,.5499,5.6356;-1.1204,-1.3637,4.6983;-2.1254,-1.4593,4.2332;-.8415,-2.372,5.0405;-.1129,-.9072,3.6388;-.0534,-1.6723,2.8379;.8956,-.866,4.0946;-.4228,.447,2.9965;-.3979,1.2345,3.7693;-1.4587,.4354,2.6062;.5419,.8133,1.8705;.5035,.0714,1.0532;.308,1.8021,1.4376;1.5854,.849,2.24;-.6635,-2.7072,7.7459;-2.1262,-.971,7.0245;-3.1982,-.7827,6.9193;-2.8321,-2.7044,8.3999;.7589,-1.2159,10.8149;.7184,-1.8418,11.7261;1.4868,-.4018,10.9991;1.1438,-1.8412,9.99;-.6172,-.6699,10.4477;-1.2956,-1.5095,10.2406;-1.0681,-.1277,11.2982;-.5915,.2376,9.224;.028,-.2179,8.4328;-.1096,1.2052,9.4865;-1.9907,.5577,8.6911;-2.9862,.4851,9.4133;-1.9663,1.2917,7.8425;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603828462294</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">0.003868177290 0.000958607798 0.029708212245 0.008706587126</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020264006 -0.001652900 0.000125039 0.000307686 0.000650756 0.000813655 0.001477055 0.001576065 0.001879950 0.002385056 0.003236110 0.003477549 0.004542298 0.004716313 0.005330927 0.007426447 0.008273206 0.008755511 0.010654288 0.010801597 0.011931911 0.015563925 0.018633728 0.018990769 0.023602145 0.023839725 0.025738402 0.027643467 0.032283953 0.033487989 0.033870637 0.037576956 0.039615475 0.041973031 0.044637903 0.045211800 0.050780114 0.051315109 0.051539326 0.052573967 0.054806011 0.055170029 0.057982530 0.059380908 0.062539440 0.064392813 0.066381728 0.066447773 0.070076563 0.075055419 0.076892883 0.077920098 0.080780875 0.084544072 0.087214835 0.091177614 0.098426482 0.100899334 0.102771431 0.106159258 0.113102359 0.114919754 0.118030504 0.127535932 0.132141858 0.141522859 0.144011728 0.147476783 0.151269895 0.152772117 0.154590926 0.157550896 0.171465118 0.173755554 0.175012076 0.191238051 0.193129897 0.203723510 0.204785257 0.207097414 0.216701570 0.224018559 0.237790441 0.252905474 0.255822551 0.296451202 0.318633173 0.357977801 0.364708360 0.413115996 0.430550203 0.498838271 0.544621202 0.562835288 0.613694518 0.637358633 0.650650892 0.683194422 0.748233274 0.757916965 0.772552613 0.787337431 0.788584921 0.790733356 0.792477147 0.796171590 0.816526608 0.818319263 0.823975792 0.829710000 0.839625771 0.841563640 0.858468083 0.864873744 0.890974577 0.892632434 0.900029016 0.906375793 0.921441384 0.922946956 0.923971080 0.942675567 0.958430250 0.988016050 1.459042405 1.554772980</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">77</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.7306305" y3="-2.59998015" z3="11.19001589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.84330938" y3="-2.57545942" z3="11.84888902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.62894613" y3="-2.60209124" z3="11.83441741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.72023188" y3="-1.67154171" z3="10.59173505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69681481" y3="-3.82934293" z3="10.28325642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65410951" y3="-3.91534309" z3="9.73638035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.5878523" y3="-4.75290931" z3="10.88474396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.57181627" y3="-3.78140334" z3="9.25613175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.53033529" y3="-4.73098772" z3="8.68265408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58788657" y3="-3.66810289" z3="9.74715018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.76220646" y3="-2.16806095" z3="7.69176486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.20494458" y3="-0.46603724" z3="5.9385674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.17486074" y3="-0.34312998" z3="6.3350923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.53811726" y3="0.54715926" z3="5.63742149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.11241203" y3="-1.366203" z3="4.69512405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.11554216" y3="-1.45785591" z3="4.23955692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.8214122" y3="-2.37627166" z3="5.04187991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.11028159" y3="-0.90500505" z3="3.63183668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.04904754" y3="-1.66875327" z3="2.83094331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.90087192" y3="-0.8543389" z3="4.08498095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.43187105" y3="0.44636427" z3="2.99092864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.4088782" y3="1.23791937" z3="3.7616636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.47056772" y3="0.42592381" z3="2.60704381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.52339663" y3="0.82057959" z3="1.85896622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.48604686" y3="0.07306451" z3="1.04334694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.2782589" y3="1.807122" z3="1.42393407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.56652618" y3="0.85900558" z3="2.21846782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.65437064" y3="-2.7099599" z3="7.75177917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.1141543" y3="-0.97303273" z3="7.02494668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.18665295" y3="-0.78346491" z3="6.9192979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.82506109" y3="-2.70436667" z3="8.40035799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.75251915" y3="-1.221824" z3="10.83043219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.7049803" y3="-1.845449" z3="11.74286005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.48278333" y3="-0.4104963" z3="11.01571408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.13782735" y3="-1.85096636" z3="10.00837919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61925707" y3="-0.67060371" z3="10.45588831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.30155078" y3="-1.50743128" z3="10.24852745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.07151806" y3="-0.12426291" z3="11.30263494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.58439605" y3="0.23373165" z3="9.22998605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.03639712" y3="-0.22569952" z3="8.44256626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.10042079" y3="1.19986715" z3="9.49226238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.98002743" y3="0.55802407" z3="8.69044208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.97891295" y3="0.49024408" z3="9.40851625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.94957323" y3="1.29075702" z3="7.84088882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7306,-2.6,11.19;-2.8433,-2.5755,11.8489;-4.6289,-2.6021,11.8344;-3.7202,-1.6715,10.5917;-3.6968,-3.8293,10.2833;-4.6541,-3.9153,9.7364;-3.5879,-4.7529,10.8847;-2.5718,-3.7814,9.2561;-2.5303,-4.731,8.6827;-1.5879,-3.6681,9.7472;-1.7622,-2.1681,7.6918;-1.2049,-.466,5.9386;-.1749,-.3431,6.3351;-1.5381,.5472,5.6374;-1.1124,-1.3662,4.6951;-2.1155,-1.4579,4.2396;-.8214,-2.3763,5.0419;-.1103,-.905,3.6318;-.049,-1.6688,2.8309;.9009,-.8543,4.085;-.4319,.4464,2.9909;-.4089,1.2379,3.7617;-1.4706,.4259,2.607;.5234,.8206,1.859;.486,.0731,1.0433;.2783,1.8071,1.4239;1.5665,.859,2.2185;-.6544,-2.71,7.7518;-2.1142,-.973,7.0249;-3.1867,-.7835,6.9193;-2.8251,-2.7044,8.4004;.7525,-1.2218,10.8304;.705,-1.8454,11.7429;1.4828,-.4105,11.0157;1.1378,-1.851,10.0084;-.6193,-.6706,10.4559;-1.3016,-1.5074,10.2485;-1.0715,-.1243,11.3026;-.5844,.2337,9.23;.0364,-.2257,8.4426;-.1004,1.1999,9.4923;-1.98,.558,8.6904;-2.9789,.4902,9.4085;-1.9496,1.2908,7.8409;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603834151443</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">0.003541130244 0.000782546859 0.028837772878 0.008712696316</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020269365 -0.001053786 0.000126535 0.000307857 0.000650617 0.000814306 0.001477182 0.001580143 0.001883206 0.002388219 0.003235595 0.003477405 0.004542942 0.004716462 0.005331706 0.007426016 0.008273347 0.008759797 0.010654074 0.010801879 0.011934312 0.015563457 0.018634696 0.018991941 0.023601859 0.023840282 0.025744718 0.027644480 0.032286395 0.033489042 0.033872434 0.037576911 0.039616678 0.041973353 0.044639844 0.045211873 0.050780893 0.051318266 0.051545254 0.052581059 0.054806749 0.055182891 0.057988946 0.059378361 0.062541396 0.064430405 0.066381874 0.066456931 0.070111693 0.075060715 0.076894700 0.077921078 0.080782394 0.084565229 0.087293624 0.091195438 0.098548096 0.100937965 0.102788873 0.106355796 0.113102696 0.114919668 0.118030517 0.127537207 0.132142031 0.141834995 0.144889669 0.147476717 0.151354355 0.152798648 0.154634783 0.157554078 0.171488411 0.173781562 0.175141731 0.191452267 0.193132170 0.203724843 0.204806493 0.207135725 0.216756752 0.224063222 0.237826057 0.252906845 0.255810625 0.296476916 0.318664314 0.357977837 0.364714338 0.413121877 0.430676201 0.498849049 0.544620946 0.562855350 0.613758219 0.637362504 0.650666339 0.683291704 0.748233304 0.757946501 0.772643180 0.787338595 0.788764740 0.791286824 0.792509623 0.796221817 0.817020127 0.819450175 0.824567213 0.830234466 0.839627480 0.841567478 0.858498964 0.864946277 0.890984103 0.892667517 0.900576811 0.906803473 0.921445856 0.922947108 0.923993029 0.943441843 0.958430884 0.988095913 1.459042381 1.554793881</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">78</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.74104593" y3="-2.59547779" z3="11.18313837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.8587221" y3="-2.56883812" z3="11.84869457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.64438189" y3="-2.5969633" z3="11.82078786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.72672338" y3="-1.66827419" z3="10.58298542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69959613" y3="-3.82677316" z3="10.27907425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65341587" y3="-3.91546307" z3="9.72659533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.592766" y3="-4.74904027" z3="10.88312209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.5684721" y3="-3.77911335" z3="9.25868747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.5219498" y3="-4.72970472" z3="8.68748768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58773742" y3="-3.66327825" z3="9.75554929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.75310675" y3="-2.16953077" z3="7.69372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.19086914" y3="-0.4677134" z3="5.94157385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.16098175" y3="-0.34802112" z3="6.33696193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.52331427" y3="0.54659121" z3="5.6414545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.09907499" y3="-1.36636779" z3="4.698135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.10726633" y3="-1.46726223" z3="4.24460642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.80836665" y3="-2.37376345" z3="5.0375362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.10654965" y3="-0.90013257" z3="3.62859577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.04275485" y3="-1.66699096" z3="2.82989273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.90539286" y3="-0.84171516" z3="4.07550401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.44309252" y3="0.44657942" z3="2.98385158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.42260595" y3="1.23851221" z3="3.75248199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.48269305" y3="0.41706509" z3="2.60458212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.50365512" y3="0.82329375" z3="1.84613352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.46801231" y3="0.07641886" z3="1.03265243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.24942113" y3="1.80638101" z3="1.4112287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.55009856" y3="0.87572311" z3="2.20281053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.64614113" y3="-2.71226319" z3="7.75796399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.10228363" y3="-0.97481179" z3="7.02553237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.17400677" y3="-0.78433079" z3="6.91697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.81856426" y3="-2.70426049" z3="8.39951839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.74577452" y3="-1.22901844" z3="10.84532009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.69104433" y3="-1.84944607" z3="11.75958236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.48041784" y3="-0.42132487" z3="11.03108662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.13124878" y3="-1.86253463" z3="10.02704835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.62149997" y3="-0.6713092" z3="10.4637136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.30705554" y3="-1.50498433" z3="10.25643171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.07365471" y3="-0.11971016" z3="11.30737827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.57708944" y3="0.22897376" z3="9.23510027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.04502383" y3="-0.23642741" z3="8.45177159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.08939911" y3="1.19383068" z3="9.49632244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.96939182" y3="0.55773093" z3="8.68915791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.97137321" y3="0.49408222" z3="9.40296829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.93250492" y3="1.2890501" z3="7.83866295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.741,-2.5955,11.1831;-2.8587,-2.5688,11.8487;-4.6444,-2.597,11.8208;-3.7267,-1.6683,10.583;-3.6996,-3.8268,10.2791;-4.6534,-3.9155,9.7266;-3.5928,-4.749,10.8831;-2.5685,-3.7791,9.2587;-2.5219,-4.7297,8.6875;-1.5877,-3.6633,9.7555;-1.7531,-2.1695,7.6937;-1.1909,-.4677,5.9416;-.161,-.348,6.337;-1.5233,.5466,5.6415;-1.0991,-1.3664,4.6981;-2.1073,-1.4673,4.2446;-.8084,-2.3738,5.0375;-.1065,-.9001,3.6286;-.0428,-1.667,2.8299;.9054,-.8417,4.0755;-.4431,.4466,2.9839;-.4226,1.2385,3.7525;-1.4827,.4171,2.6046;.5037,.8233,1.8461;.468,.0764,1.0327;.2494,1.8064,1.4112;1.5501,.8757,2.2028;-.6461,-2.7123,7.758;-2.1023,-.9748,7.0255;-3.174,-.7843,6.917;-2.8186,-2.7043,8.3995;.7458,-1.229,10.8453;.691,-1.8494,11.7596;1.4804,-.4213,11.0311;1.1312,-1.8625,10.027;-.6215,-.6713,10.4637;-1.3071,-1.505,10.2564;-1.0737,-.1197,11.3074;-.5771,.229,9.2351;.045,-.2364,8.4518;-.0894,1.1938,9.4963;-1.9694,.5577,8.6892;-2.9714,.4941,9.403;-1.9325,1.2891,7.8387;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603835272231</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">0.002473597917 0.000600390965 0.031053316173 0.008688100926</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020271929 -0.000589094 0.000137202 0.000310624 0.000650235 0.000812426 0.001477490 0.001584706 0.001886939 0.002391959 0.003235150 0.003476843 0.004543479 0.004716222 0.005332609 0.007426062 0.008273719 0.008761180 0.010653734 0.010802137 0.011934250 0.015560345 0.018634674 0.018991467 0.023599464 0.023839069 0.025749351 0.027645032 0.032289568 0.033489138 0.033872823 0.037577554 0.039617649 0.041973202 0.044641901 0.045211984 0.050781886 0.051322593 0.051545529 0.052583721 0.054804944 0.055186384 0.057992500 0.059376338 0.062545905 0.064447458 0.066381562 0.066458113 0.070126547 0.075061354 0.076894996 0.077920256 0.080783172 0.084578179 0.087331150 0.091210446 0.098605485 0.100957715 0.102799035 0.106456939 0.113104435 0.114919574 0.118030653 0.127537985 0.132142120 0.141951648 0.145452933 0.147476645 0.151419236 0.152820577 0.154670848 0.157553744 0.171528198 0.173796173 0.175245690 0.191595017 0.193135434 0.203727674 0.204819791 0.207144050 0.216790143 0.224087954 0.237814881 0.252905851 0.255795746 0.296507257 0.318696412 0.357977452 0.364720349 0.413129224 0.430729710 0.498859422 0.544621689 0.562872608 0.613815727 0.637366365 0.650682417 0.683379389 0.748233619 0.757966573 0.772700242 0.787340219 0.788851202 0.791578603 0.792553853 0.796258912 0.817120838 0.820119931 0.825075167 0.830661832 0.839629561 0.841578699 0.858534201 0.865000139 0.890991141 0.892677461 0.900863496 0.907081687 0.921446650 0.922947001 0.924005997 0.943939684 0.958433757 0.988164709 1.459043143 1.554799964</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">79</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.75091271" y3="-2.59117071" z3="11.17676716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.87295721" y3="-2.56220213" z3="11.84787555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.65818359" y3="-2.59242319" z3="11.80862073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.73385649" y3="-1.66495911" z3="10.57509619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.7021326" y3="-3.82416448" z3="10.27539563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65256156" y3="-3.91559281" z3="9.71749697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.59724479" y3="-4.744918" z3="10.88193412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.56536827" y3="-3.7764789" z3="9.26128101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.51385278" y3="-4.72789179" z3="8.69184891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58764747" y3="-3.65796599" z3="9.7635289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.74573188" y3="-2.16920728" z3="7.695801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.18133895" y3="-0.4683003" z3="5.94227278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                        <atom elementType="H" id="a13" x3="-0.1519262" y3="-0.34556268" z3="6.33942307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="H" id="a14" x3="-1.51433443" y3="0.54475116" z3="5.64044873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="C" id="a15" x3="-1.0881529" y3="-1.36875178" z3="4.69976652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.09468301" y3="-1.47438242" z3="4.25189702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.78427304" y3="-2.37460176" z3="5.04440573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.10189463" y3="-0.89627015" z3="3.62655074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.03126766" y3="-1.6651528" z3="2.83132857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.91110488" y3="-0.82260015" z3="4.07198371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.45447211" y3="0.44380242" z3="2.97695433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.44330942" y3="1.24110721" z3="3.74139821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.49456746" y3="0.39919852" z3="2.59897673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.48647592" y3="0.82871291" z3="1.83679884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.45970259" y3="0.07539684" z3="1.02701416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.21836782" y3="1.80681979" z3="1.39631783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.53097891" y3="0.89273179" z3="2.190721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.63929132" y3="-2.7128066" z3="7.76194502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.09290295" y3="-0.97365378" z3="7.02727889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.16449416" y3="-0.7832336" z3="6.91750625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.81290985" y3="-2.7032569" z3="8.39921082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.73943151" y3="-1.24015112" z3="10.85534817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.67815632" y3="-1.85812506" z3="11.77083917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.47981518" y3="-0.43792637" z3="11.04030049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.12033134" y3="-1.87896789" z3="10.0388566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.62254143" y3="-0.6719558" z3="10.470354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.31577601" y3="-1.50032497" z3="10.26462219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.07160851" y3="-0.11471274" z3="11.31158565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.56945893" y3="0.224719" z3="9.23937513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.05283031" y3="-0.24583742" z3="8.45939282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.07811468" y3="1.18795359" z3="9.49945179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.95863209" y3="0.55809722" z3="8.68789873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.96344863" y3="0.50028787" z3="9.39895349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.91570885" y3="1.28935769" z3="7.8375495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7509,-2.5912,11.1768;-2.873,-2.5622,11.8479;-4.6582,-2.5924,11.8086;-3.7339,-1.665,10.5751;-3.7021,-3.8242,10.2754;-4.6526,-3.9156,9.7175;-3.5972,-4.7449,10.8819;-2.5654,-3.7765,9.2613;-2.5139,-4.7279,8.6918;-1.5876,-3.658,9.7635;-1.7457,-2.1692,7.6958;-1.1813,-.4683,5.9423;-.1519,-.3456,6.3394;-1.5143,.5448,5.6404;-1.0882,-1.3688,4.6998;-2.0947,-1.4744,4.2519;-.7843,-2.3746,5.0444;-.1019,-.8963,3.6266;-.0313,-1.6652,2.8313;.9111,-.8226,4.072;-.4545,.4438,2.977;-.4433,1.2411,3.7414;-1.4946,.3992,2.599;.4865,.8287,1.8368;.4597,.0754,1.027;.2184,1.8068,1.3963;1.531,.8927,2.1907;-.6393,-2.7128,7.7619;-2.0929,-.9737,7.0273;-3.1645,-.7832,6.9175;-2.8129,-2.7033,8.3992;.7394,-1.2402,10.8553;.6782,-1.8581,11.7708;1.4798,-.4379,11.0403;1.1203,-1.879,10.0389;-.6225,-.672,10.4704;-1.3158,-1.5003,10.2646;-1.0716,-.1147,11.3116;-.5695,.2247,9.2394;.0528,-.2458,8.4594;-.0781,1.188,9.4995;-1.9586,.5581,8.6879;-2.9634,.5003,9.399;-1.9157,1.2894,7.8375;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603832201247</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">0.002027575561 0.000457405511 0.025383202875 0.008665130265</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020262106 -0.000568682 -0.000096913 0.000152033 0.000473047 0.000682442 0.001314896 0.001503531 0.001759787 0.002220134 0.003231619 0.003309401 0.004529144 0.004677754 0.005213629 0.007430905 0.008215026 0.008724890 0.010609197 0.010778583 0.011932085 0.015504342 0.018628325 0.018997552 0.023596858 0.023827262 0.025754406 0.027625240 0.032294646 0.033482140 0.033872954 0.037575848 0.039618410 0.041967936 0.044645892 0.045211438 0.050784260 0.051323425 0.051535726 0.052581480 0.054795524 0.055186235 0.057977238 0.059367789 0.062542357 0.064468475 0.066382200 0.066402683 0.070034396 0.075040200 0.076888472 0.077916871 0.080768972 0.084572099 0.087351045 0.091030829 0.098613539 0.100954940 0.102798742 0.106530116 0.113100578 0.114918782 0.118029829 0.127538651 0.132129772 0.142053444 0.145834060 0.147423711 0.151511337 0.152832582 0.154705907 0.157592388 0.171643411 0.173795067 0.175290272 0.191741816 0.193122538 0.203729062 0.204852851 0.207176600 0.216821947 0.224064578 0.237807108 0.252623560 0.255703447 0.296512307 0.318688974 0.357950466 0.364742349 0.413133408 0.430712721 0.498851300 0.544617995 0.562875898 0.613839743 0.637367611 0.650698220 0.683395192 0.748228350 0.757953231 0.772717135 0.787338600 0.788891465 0.791625935 0.792573106 0.796260470 0.817151853 0.820105730 0.825410081 0.830993384 0.839629579 0.841532940 0.858475782 0.865071656 0.890956166 0.892685897 0.900931010 0.907139097 0.921469124 0.923044203 0.924153240 0.943924038 0.958366603 0.988213134 1.458999511 1.554741088</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">80</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.74105319" y3="-2.59895775" z3="11.18289544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.85850107" y3="-2.5727063" z3="11.84798808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.64386563" y3="-2.6031339" z3="11.82097779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.72831505" y3="-1.67031456" z3="10.58494094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69838434" y3="-3.82800581" z3="10.2760072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65226913" y3="-3.91682758" z3="9.72377096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.58986475" y3="-4.75139282" z3="10.87787574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.56801256" y3="-3.77624923" z3="9.25519707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.52044378" y3="-4.72505953" z3="8.68123746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58723202" y3="-3.66034759" z3="9.75187401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.75635969" y3="-2.1630143" z3="7.6924819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.19833123" y3="-0.45874195" z3="5.9409881">
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                        </atom>
                        <atom elementType="H" id="a13" x3="-0.1701884" y3="-0.32482266" z3="6.33746458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.53971763" y3="0.54950853" z3="5.63334913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.09624906" y3="-1.36573532" z3="4.70420761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.10030229" y3="-1.47488582" z3="4.24963652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.79564615" y3="-2.368973" z3="5.055018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.10269786" y3="-0.89927635" z3="3.63545584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.03096163" y3="-1.67010969" z3="2.8424515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.90795173" y3="-0.82916734" z3="4.08650066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.44557737" y3="0.44118295" z3="2.98109792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.43375686" y3="1.23932989" z3="3.74418617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.48380241" y3="0.40151564" z3="2.5980087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.50317657" y3="0.81832547" z3="1.84497759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.47575365" y3="0.06482913" z3="1.03632353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.24315837" y3="1.79723215" z3="1.40164604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.5464841" y3="0.87757636" z3="2.20424236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.64958768" y3="-2.70655806" z3="7.75209662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.10627915" y3="-0.96581219" z3="7.02835376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.17829015" y3="-0.77534816" z3="6.92296814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.82004796" y3="-2.69921619" z3="8.39915989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.74495169" y3="-1.23649845" z3="10.84269073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.68844837" y3="-1.85787476" z3="11.75614887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.48275497" y3="-0.43194556" z3="11.02858199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.12670641" y3="-1.87092315" z3="10.02329677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.62027429" y3="-0.67243814" z3="10.46320295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.31056007" y3="-1.5028784" z3="10.2568789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.06882181" y3="-0.11932908" z3="11.3074367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.5740734" y3="0.22810503" z3="9.23497568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.04574369" y3="-0.23880757" z3="8.45103901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.08328365" y3="1.19117448" z3="9.49620903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.9660292" y3="0.56089356" z3="8.69036348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.96729432" y3="0.50029911" z3="9.40603498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.92741757" y3="1.29476624" z3="7.84213453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7411,-2.599,11.1829;-2.8585,-2.5727,11.848;-4.6439,-2.6031,11.821;-3.7283,-1.6703,10.5849;-3.6984,-3.828,10.276;-4.6523,-3.9168,9.7238;-3.5899,-4.7514,10.8779;-2.568,-3.7762,9.2552;-2.5204,-4.7251,8.6812;-1.5872,-3.6603,9.7519;-1.7564,-2.163,7.6925;-1.1983,-.4587,5.941;-.1702,-.3248,6.3375;-1.5397,.5495,5.6333;-1.0962,-1.3657,4.7042;-2.1003,-1.4749,4.2496;-.7956,-2.369,5.055;-.1027,-.8993,3.6355;-.031,-1.6701,2.8425;.908,-.8292,4.0865;-.4456,.4412,2.9811;-.4338,1.2393,3.7442;-1.4838,.4015,2.598;.5032,.8183,1.845;.4758,.0648,1.0363;.2432,1.7972,1.4016;1.5465,.8776,2.2042;-.6496,-2.7066,7.7521;-2.1063,-.9658,7.0284;-3.1783,-.7753,6.923;-2.82,-2.6992,8.3992;.745,-1.2365,10.8427;.6884,-1.8579,11.7561;1.4828,-.4319,11.0286;1.1267,-1.8709,10.0233;-.6203,-.6724,10.4632;-1.3106,-1.5029,10.2569;-1.0688,-.1193,11.3074;-.5741,.2281,9.235;.0457,-.2388,8.451;-.0833,1.1912,9.4962;-1.966,.5609,8.6904;-2.9673,.5003,9.406;-1.9274,1.2948,7.8421;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603844894396</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">0.000968864688 0.000231241067 0.025829429045 0.008692659015</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020267742 -0.000543564 0.000029394 0.000237470 0.000500867 0.000680801 0.001293344 0.001504009 0.001751970 0.002197572 0.003215399 0.003310319 0.004529490 0.004666644 0.005195879 0.007446453 0.008227562 0.008732232 0.010620578 0.010754916 0.011932288 0.015486791 0.018628891 0.019018250 0.023561378 0.023821579 0.025721075 0.027626122 0.032297520 0.033484260 0.033871375 0.037568195 0.039619492 0.041966450 0.044650291 0.045211671 0.050789456 0.051326866 0.051534175 0.052575327 0.054804607 0.055190692 0.057988841 0.059377637 0.062544241 0.064472253 0.066384473 0.066416747 0.070048257 0.075039632 0.076886191 0.077915601 0.080769243 0.084574621 0.087399052 0.091122221 0.098651706 0.100973716 0.102843553 0.106565796 0.113102650 0.114919003 0.118030179 0.127538593 0.132130162 0.142164563 0.146070272 0.147427975 0.151545428 0.152888815 0.154727411 0.157697080 0.171846579 0.173795564 0.175330954 0.191843102 0.193134077 0.203735077 0.204919940 0.207323809 0.216829219 0.224067052 0.237820968 0.252619247 0.255723786 0.296528777 0.318706141 0.357986532 0.364841123 0.413138739 0.430721233 0.498866146 0.544619695 0.562958702 0.613907166 0.637369381 0.650782322 0.683393568 0.748228420 0.758023938 0.772722405 0.787338607 0.788894036 0.791655981 0.792587631 0.796263952 0.817253097 0.820752332 0.825658889 0.831193177 0.839629998 0.841536737 0.858518318 0.865302398 0.890961767 0.892706715 0.901095049 0.907254867 0.921530682 0.923622667 0.924595657 0.944110590 0.958628659 0.988338254 1.459020633 1.554746710</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">81</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.74562298" y3="-2.59484855" z3="11.18311965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.86508115" y3="-2.56677152" z3="11.85107762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.65072394" y3="-2.59938289" z3="11.81837962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.73189978" y3="-1.66680893" z3="10.58424384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69876157" y3="-3.82516461" z3="10.27763048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65135715" y3="-3.91632169" z3="9.72328597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.59010625" y3="-4.74779054" z3="10.88069343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.56596234" y3="-3.77277473" z3="9.25916726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.51516814" y3="-4.72237259" z3="8.68649898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58638763" y3="-3.65389778" z3="9.7577145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.75545119" y3="-2.15980161" z3="7.69546478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.20151589" y3="-0.45372542" z3="5.9427439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.17493622" y3="-0.30765771" z3="6.3395608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.55252072" y3="0.54990071" z3="5.62896555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.08730887" y3="-1.36642176" z3="4.71103584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.09006199" y3="-1.48968708" z3="4.25265781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.7789152" y3="-2.36454522" z3="5.06594776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.09496644" y3="-0.89542576" z3="3.6435193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.00903063" y3="-1.67154588" z3="2.85582344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.91219115" y3="-0.81083393" z3="4.09883878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.45172319" y3="0.43643926" z3="2.9785212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.45731119" y3="1.23887699" z3="3.73729932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.48609845" y3="0.38034539" z3="2.58680895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.50101499" y3="0.81961018" z3="1.84805391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.49135946" y3="0.06116494" z3="1.04348072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.23150082" y3="1.79226135" z3="1.39759276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.541363" y3="0.89762984" z3="2.21678239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.64783164" y3="-2.7011986" z3="7.75580533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.10726406" y3="-0.96254897" z3="7.03142999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.17993846" y3="-0.77526935" z3="6.92593712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.81863962" y3="-2.69742449" z3="8.40105164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.74360157" y3="-1.25317457" z3="10.8257958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.68962214" y3="-1.8732766" z3="11.74026275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.49402638" y3="-0.45777499" z3="11.0028808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.10716075" y3="-1.89277151" z3="10.00188225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61890946" y3="-0.67239921" z3="10.46123247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.32043669" y3="-1.4948386" z3="10.26183534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.05232169" y3="-0.11420922" z3="11.31066534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.57391609" y3="0.228086" z3="9.23250928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.04724121" y3="-0.23820881" z3="8.44893986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.084649" y3="1.19199788" z3="9.49327018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.96685336" y3="0.55852861" z3="8.68753627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.96755762" y3="0.4977861" z3="9.40480498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.92821463" y3="1.2956332" z3="7.84162491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7456,-2.5948,11.1831;-2.8651,-2.5668,11.8511;-4.6507,-2.5994,11.8184;-3.7319,-1.6668,10.5842;-3.6988,-3.8252,10.2776;-4.6514,-3.9163,9.7233;-3.5901,-4.7478,10.8807;-2.566,-3.7728,9.2592;-2.5152,-4.7224,8.6865;-1.5864,-3.6539,9.7577;-1.7555,-2.1598,7.6955;-1.2015,-.4537,5.9427;-.1749,-.3077,6.3396;-1.5525,.5499,5.629;-1.0873,-1.3664,4.711;-2.0901,-1.4897,4.2527;-.7789,-2.3645,5.0659;-.095,-.8954,3.6435;-.009,-1.6715,2.8558;.9122,-.8108,4.0988;-.4517,.4364,2.9785;-.4573,1.2389,3.7373;-1.4861,.3803,2.5868;.501,.8196,1.8481;.4914,.0612,1.0435;.2315,1.7923,1.3976;1.5414,.8976,2.2168;-.6478,-2.7012,7.7558;-2.1073,-.9625,7.0314;-3.1799,-.7753,6.9259;-2.8186,-2.6974,8.4011;.7436,-1.2532,10.8258;.6896,-1.8733,11.7403;1.494,-.4578,11.0029;1.1072,-1.8928,10.0019;-.6189,-.6724,10.4612;-1.3204,-1.4948,10.2618;-1.0523,-.1142,11.3107;-.5739,.2281,9.2325;.0472,-.2382,8.4489;-.0846,1.192,9.4933;-1.9669,.5585,8.6875;-2.9676,.4978,9.4048;-1.9282,1.2956,7.8416;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603843595038</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">0.001416182083 0.000333884858 0.027912598708 0.008711303827</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020272221 -0.000073815 0.000033492 0.000277497 0.000499661 0.000681422 0.001297054 0.001504941 0.001756110 0.002198143 0.003216678 0.003315397 0.004532065 0.004666865 0.005195047 0.007467096 0.008229066 0.008740615 0.010622723 0.010758217 0.011932272 0.015484779 0.018631950 0.019016458 0.023556684 0.023821146 0.025719266 0.027626766 0.032298504 0.033483841 0.033871335 0.037568680 0.039619729 0.041968516 0.044650487 0.045211777 0.050789326 0.051326963 0.051535271 0.052575723 0.054801770 0.055191087 0.057992351 0.059375325 0.062540136 0.064471588 0.066382650 0.066418397 0.070049030 0.075040864 0.076886020 0.077915712 0.080769466 0.084580700 0.087415766 0.091137541 0.098655950 0.100975528 0.102843920 0.106579929 0.113101459 0.114919385 0.118030305 0.127539509 0.132130278 0.142169606 0.146161005 0.147433589 0.151566871 0.152896759 0.154728172 0.157695773 0.171842811 0.173796221 0.175362232 0.191868402 0.193133725 0.203751293 0.204916995 0.207306503 0.216814671 0.224060069 0.237825352 0.252592025 0.255694525 0.296546543 0.318744266 0.357984005 0.364841799 0.413139553 0.430723488 0.498864293 0.544629860 0.562974313 0.613930572 0.637368159 0.650793370 0.683409954 0.748228492 0.758049470 0.772739618 0.787338998 0.788920806 0.791725417 0.792617123 0.796287354 0.817251925 0.820930993 0.825701211 0.831227003 0.839630299 0.841537362 0.858554946 0.865322852 0.890957583 0.892707926 0.901151427 0.907288043 0.921530290 0.923625115 0.924595799 0.944253122 0.958629364 0.988370623 1.459020557 1.554753260</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">82</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.73698731" y3="-2.59507405" z3="11.18931231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.85280258" y3="-2.5667717" z3="11.85229144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.63840743" y3="-2.59922193" z3="11.82953778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.72667263" y3="-1.66726336" z3="10.58996998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69504587" y3="-3.8258245" z3="10.28449976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65043996" y3="-3.91696985" z3="9.73503874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.58360762" y3="-4.74808855" z3="10.8875934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.56737307" y3="-3.77464471" z3="9.26050668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.51974628" y3="-4.72479479" z3="8.688703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58531571" y3="-3.65567516" z3="9.75400468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.76310056" y3="-2.1615168" z3="7.69370027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.21207043" y3="-0.45503796" z3="5.9417095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.18545407" y3="-0.30942297" z3="6.3392054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.56257027" y3="0.54902624" z3="5.62891358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.09797023" y3="-1.36646007" z3="4.70896927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.09796891" y3="-1.48203895" z3="4.24722176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.7939561" y3="-2.36693242" z3="5.06569324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.09800621" y3="-0.89885866" z3="3.64675207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.01477057" y3="-1.67208033" z3="2.85641094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.90776834" y3="-0.82314923" z3="4.10626941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.44161378" y3="0.43752681" z3="2.98579195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.4459833" y3="1.2368063" z3="3.74805407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.47415721" y3="0.39012639" z3="2.5886435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.52016302" y3="0.819444" z3="1.8622885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.51045549" y3="0.06364287" z3="1.05452795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.25941342" y3="1.79536521" z3="1.41397153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.55791108" y3="0.8872165" z3="2.23658098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.65464834" y3="-2.702108" z3="7.75044995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.11749606" y3="-0.96444469" z3="7.03042469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.19034726" y3="-0.77889886" z3="6.92498055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.82374956" y3="-2.70006841" z3="8.40246386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.74910903" y3="-1.24970791" z3="10.80586913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.70392778" y3="-1.87198829" z3="11.71940531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.49844824" y3="-0.4529797" z3="10.97872271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.10745445" y3="-1.88637163" z3="9.97741333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61741813" y3="-0.67134337" z3="10.45264328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.3188031" y3="-1.49466671" z3="10.25483599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.04702489" y3="-0.11794742" z3="11.30675909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.58306962" y3="0.2334976" z3="9.22662385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.03746393" y3="-0.22689309" z3="8.43898214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.09775203" y3="1.19956015" z3="9.48812163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.97989105" y3="0.55766764" z3="8.6878109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.97777233" y3="0.49167314" z3="9.40885296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.94848408" y3="1.29507857" z3="7.84185176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.737,-2.5951,11.1893;-2.8528,-2.5668,11.8523;-4.6384,-2.5992,11.8295;-3.7267,-1.6673,10.59;-3.695,-3.8258,10.2845;-4.6504,-3.917,9.735;-3.5836,-4.7481,10.8876;-2.5674,-3.7746,9.2605;-2.5197,-4.7248,8.6887;-1.5853,-3.6557,9.754;-1.7631,-2.1615,7.6937;-1.2121,-.455,5.9417;-.1855,-.3094,6.3392;-1.5626,.549,5.6289;-1.098,-1.3665,4.709;-2.098,-1.482,4.2472;-.794,-2.3669,5.0657;-.098,-.8989,3.6468;-.0148,-1.6721,2.8564;.9078,-.8231,4.1063;-.4416,.4375,2.9858;-.446,1.2368,3.7481;-1.4742,.3901,2.5886;.5202,.8194,1.8623;.5105,.0636,1.0545;.2594,1.7954,1.414;1.5579,.8872,2.2366;-.6546,-2.7021,7.7504;-2.1175,-.9644,7.0304;-3.1903,-.7789,6.925;-2.8237,-2.7001,8.4025;.7491,-1.2497,10.8059;.7039,-1.872,11.7194;1.4984,-.453,10.9787;1.1075,-1.8864,9.9774;-.6174,-.6713,10.4526;-1.3188,-1.4947,10.2548;-1.047,-.1179,11.3068;-.5831,.2335,9.2266;.0375,-.2269,8.439;-.0978,1.1996,9.4881;-1.9799,.5577,8.6878;-2.9778,.4917,9.4089;-1.9485,1.2951,7.8419;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603851598604</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">0.000901203941 0.000231863994 0.027171895310 0.008720646099</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020272083 -0.000088385 0.000081448 0.000316082 0.000502945 0.000686276 0.001291687 0.001503093 0.001755097 0.002198439 0.003216244 0.003313363 0.004530952 0.004667440 0.005195507 0.007456082 0.008233893 0.008738103 0.010626781 0.010756819 0.011932465 0.015483447 0.018631249 0.019017777 0.023554163 0.023820167 0.025718262 0.027628912 0.032298065 0.033483779 0.033871247 0.037568711 0.039619655 0.041968134 0.044651747 0.045211827 0.050788581 0.051328834 0.051535660 0.052575576 0.054810667 0.055191371 0.057993877 0.059377065 0.062539791 0.064472155 0.066382963 0.066418737 0.070053176 0.075047602 0.076886507 0.077916443 0.080770218 0.084581937 0.087432029 0.091140077 0.098665037 0.100979536 0.102852129 0.106594161 0.113102467 0.114919446 0.118030413 0.127539614 0.132130418 0.142170448 0.146209303 0.147441926 0.151572476 0.152899126 0.154735696 0.157696175 0.171844987 0.173796687 0.175372430 0.191881372 0.193133414 0.203749416 0.204916258 0.207311499 0.216826148 0.224061837 0.237835215 0.252603037 0.255716459 0.296549929 0.318746725 0.357987128 0.364842507 0.413139734 0.430729750 0.498864382 0.544630048 0.562973685 0.613930039 0.637367953 0.650793430 0.683420207 0.748232661 0.758060038 0.772746625 0.787339014 0.788935698 0.791736049 0.792628104 0.796288141 0.817252150 0.820949284 0.825742696 0.831286369 0.839630393 0.841537369 0.858561081 0.865334864 0.890962897 0.892711443 0.901178584 0.907322005 0.921531831 0.923629153 0.924604598 0.944302978 0.958629523 0.988414659 1.459031549 1.554771156</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">83</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.72730903" y3="-2.6000033" z3="11.19525751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.83870313" y3="-2.57626286" z3="11.85247611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.62436433" y3="-2.60334584" z3="11.84160228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.71814316" y3="-1.67071734" z3="10.59812356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69534962" y3="-3.82821463" z3="10.28668254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65434682" y3="-3.91453913" z3="9.74294741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.58339095" y3="-4.75250356" z3="10.88662439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.57396171" y3="-3.77799172" z3="9.2557761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.53274837" y3="-4.72707583" z3="8.68157757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58865166" y3="-3.66308016" z3="9.74364832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.77228067" y3="-2.16304429" z3="7.68987717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.22115989" y3="-0.45602677" z3="5.93965353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.19430094" y3="-0.31400013" z3="6.33700827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.56934573" y3="0.54940455" z3="5.62856189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.10889297" y3="-1.36587982" z3="4.7055255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.1093603" y3="-1.47496228" z3="4.23966045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.81500103" y3="-2.36866131" z3="5.05973452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.10244583" y3="-0.90353032" z3="3.64734138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.02631881" y3="-1.67392344" z3="2.853372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.90340174" y3="-0.84079847" z3="4.10868243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.43071635" y3="0.43984398" z3="2.99213905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.42636097" y3="1.23556845" z3="3.75799642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.46359391" y3="0.40571953" z3="2.59441529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.53555211" y3="0.81601226" z3="1.87054859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.51744049" y3="0.06467147" z3="1.05975721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.28658531" y3="1.79675691" z3="1.42657143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.57451712" y3="0.87173739" z3="2.24577158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.66420428" y3="-2.70443528" z3="7.74413903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.1268734" y3="-0.96634947" z3="7.02732377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.1997969" y3="-0.77812833" z3="6.92469492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.83173113" y3="-2.70103768" z3="8.40114513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.7581215" y3="-1.23335153" z3="10.80180278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.71844251" y3="-1.8578606" z3="11.7140087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.49790887" y3="-0.42857137" z3="10.97771469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.1265708" y3="-1.86390133" z3="9.97362653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61409456" y3="-0.67110536" z3="10.44718994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.30417578" y3="-1.50219654" z3="10.24680442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.05083046" y3="-0.12400678" z3="11.30188021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.58851164" y3="0.2361918" z3="9.22315994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.03047261" y3="-0.21920326" z3="8.43191325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.1066434" y3="1.20322698" z3="9.48529205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.98805088" y3="0.55671924" z3="8.69083809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.98248552" y3="0.4845622" z3="9.41479526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.96323068" y3="1.2936813" z3="7.84471165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7273,-2.6,11.1953;-2.8387,-2.5763,11.8525;-4.6244,-2.6033,11.8416;-3.7181,-1.6707,10.5981;-3.6953,-3.8282,10.2867;-4.6543,-3.9145,9.7429;-3.5834,-4.7525,10.8866;-2.574,-3.778,9.2558;-2.5327,-4.7271,8.6816;-1.5887,-3.6631,9.7436;-1.7723,-2.163,7.6899;-1.2212,-.456,5.9397;-.1943,-.314,6.337;-1.5693,.5494,5.6286;-1.1089,-1.3659,4.7055;-2.1094,-1.475,4.2397;-.815,-2.3687,5.0597;-.1024,-.9035,3.6473;-.0263,-1.6739,2.8534;.9034,-.8408,4.1087;-.4307,.4398,2.9921;-.4264,1.2356,3.758;-1.4636,.4057,2.5944;.5356,.816,1.8705;.5174,.0647,1.0598;.2866,1.7968,1.4266;1.5745,.8717,2.2458;-.6642,-2.7044,7.7441;-2.1269,-.9663,7.0273;-3.1998,-.7781,6.9247;-2.8317,-2.701,8.4011;.7581,-1.2334,10.8018;.7184,-1.8579,11.714;1.4979,-.4286,10.9777;1.1266,-1.8639,9.9736;-.6141,-.6711,10.4472;-1.3042,-1.5022,10.2468;-1.0508,-.124,11.3019;-.5885,.2362,9.2232;.0305,-.2192,8.4319;-.1066,1.2032,9.4853;-1.9881,.5567,8.6908;-2.9825,.4846,9.4148;-1.9632,1.2937,7.8447;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603854733824</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">0.000983597899 0.000251958385 0.030765991007 0.008698418682</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020271468 -0.000066613 0.000087246 0.000320336 0.000537990 0.000703498 0.001290756 0.001502912 0.001755976 0.002199353 0.003219478 0.003333035 0.004534389 0.004667384 0.005195772 0.007456219 0.008239216 0.008736809 0.010630870 0.010756907 0.011932755 0.015481434 0.018631001 0.019020302 0.023549755 0.023819293 0.025718120 0.027629978 0.032298038 0.033484376 0.033871051 0.037568898 0.039619635 0.041968167 0.044652270 0.045212257 0.050788957 0.051340648 0.051537777 0.052575684 0.054823403 0.055192122 0.057998213 0.059380548 0.062542182 0.064472746 0.066384979 0.066419444 0.070059180 0.075055058 0.076887773 0.077917764 0.080774215 0.084585011 0.087453762 0.091150919 0.098670367 0.100981547 0.102862321 0.106601463 0.113110136 0.114919513 0.118030769 0.127539887 0.132130655 0.142170611 0.146249786 0.147450167 0.151583249 0.152902602 0.154738364 0.157697045 0.171850204 0.173797201 0.175387099 0.191888453 0.193135968 0.203749587 0.204924485 0.207324938 0.216843054 0.224064870 0.237861930 0.252620207 0.255784457 0.296563158 0.318754457 0.357989163 0.364842128 0.413140285 0.430732576 0.498863572 0.544631482 0.562974882 0.613930149 0.637370082 0.650794301 0.683447535 0.748240125 0.758063967 0.772756816 0.787338973 0.788964146 0.791746806 0.792643775 0.796289827 0.817253798 0.820983059 0.825792574 0.831334465 0.839630693 0.841543164 0.858594482 0.865343678 0.890989228 0.892714562 0.901195176 0.907335465 0.921532807 0.923658464 0.924606967 0.944375686 0.958630117 0.988474015 1.459042365 1.554784769</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">84</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.71692774" y3="-2.6030229" z3="11.20031707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.82411426" y3="-2.57883083" z3="11.85161995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.60982692" y3="-2.60677831" z3="11.85226045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.71223104" y3="-1.6736981" z3="10.60320508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.68985621" y3="-3.83118256" z3="10.29179434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65174877" y3="-3.91729192" z3="9.75314841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.57494778" y3="-4.75560222" z3="10.8910152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.57367106" y3="-3.78133935" z3="9.25537972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.53657548" y3="-4.73020508" z3="8.68078388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58573474" y3="-3.66784183" z3="9.73786475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.77711651" y3="-2.16482646" z3="7.68821839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.22937033" y3="-0.45976276" z3="5.93603249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.20058844" y3="-0.32574542" z3="6.33166734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.57149181" y3="0.54911821" z3="5.62966667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.12583083" y3="-1.36479491" z3="4.69774761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.12586499" y3="-1.46019937" z3="4.23075729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.84084434" y3="-2.37263986" z3="5.04891146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.11240052" y3="-0.90823372" z3="3.64362518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.04593215" y3="-1.67342145" z3="2.8439582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.89361104" y3="-0.86240928" z3="4.10656531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.42192071" y3="0.44413174" z3="2.99842739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.40961232" y3="1.23334305" z3="3.77094341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55371762" y3="0.81567885" z3="1.88361682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.52992254" y3="0.06997723" z3="1.06679984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.3173513" y3="1.80257793" z3="1.4456407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.59126247" y3="0.85456545" z3="2.26301236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.66797952" y3="-2.7045848" z3="7.74071549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.13459384" y3="-0.96952159" z3="7.02451962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.20742791" y3="-0.78271502" z3="6.9225289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.83440934" y3="-2.7037656" z3="8.40248833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.7604399" y3="-1.22270746" z3="10.79913958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.7233514" y3="-1.84775273" z3="11.7111294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.49551885" y3="-0.41299975" z3="10.97604784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.13356963" y3="-1.85186213" z3="9.97130273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.6154899" y3="-0.66765919" z3="10.4428272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.30254473" y3="-1.50326921" z3="10.24284917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.05657584" y3="-0.12135193" z3="11.29580385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.59362784" y3="0.23816954" z3="9.21751554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.02358118" y3="-0.21880778" z3="8.42522225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.1107149" y3="1.20635614" z3="9.47629998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.99499281" y3="0.55682195" z3="8.68860371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.98849608" y3="0.48421713" z3="9.41434433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.97341575" y3="1.29241733" z3="7.84093842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7169,-2.603,11.2003;-2.8241,-2.5788,11.8516;-4.6098,-2.6068,11.8523;-3.7122,-1.6737,10.6032;-3.6899,-3.8312,10.2918;-4.6517,-3.9173,9.7531;-3.5749,-4.7556,10.891;-2.5737,-3.7813,9.2554;-2.5366,-4.7302,8.6808;-1.5857,-3.6678,9.7379;-1.7771,-2.1648,7.6882;-1.2294,-.4598,5.936;-.2006,-.3257,6.3317;-1.5715,.5491,5.6297;-1.1258,-1.3648,4.6977;-2.1259,-1.4602,4.2308;-.8408,-2.3726,5.0489;-.1124,-.9082,3.6436;-.0459,-1.6734,2.844;.8936,-.8624,4.1066;-.4219,.4441,2.9984;-.4096,1.2333,3.7709;-1.4538,.4268,2.5971;.5537,.8157,1.8836;.5299,.07,1.0668;.3174,1.8026,1.4456;1.5913,.8546,2.263;-.668,-2.7046,7.7407;-2.1346,-.9695,7.0245;-3.2074,-.7827,6.9225;-2.8344,-2.7038,8.4025;.7604,-1.2227,10.7991;.7234,-1.8478,11.7111;1.4955,-.413,10.976;1.1336,-1.8519,9.9713;-.6155,-.6677,10.4428;-1.3025,-1.5033,10.2428;-1.0566,-.1214,11.2958;-.5936,.2382,9.2175;.0236,-.2188,8.4252;-.1107,1.2064,9.4763;-1.995,.5568,8.6886;-2.9885,.4842,9.4143;-1.9734,1.2924,7.8409;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603854849091</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">0.001004776064 0.000265284251 0.029606047804 0.008719220975</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020278220 -0.000659458 0.000004296 0.000269645 0.000577472 0.000761519 0.001145988 0.001513060 0.001783168 0.002194734 0.003211335 0.003283108 0.004532396 0.004663246 0.005194726 0.007463839 0.008231158 0.008738797 0.010634898 0.010763498 0.011932675 0.015451607 0.018628642 0.019021843 0.023465182 0.023819821 0.025718170 0.027645061 0.032295753 0.033485249 0.033871873 0.037570429 0.039617720 0.041969675 0.044660138 0.045212255 0.050783879 0.051357280 0.051553830 0.052579347 0.054842378 0.055195612 0.058018792 0.059391387 0.062542181 0.064490359 0.066393605 0.066426267 0.070085725 0.075101561 0.076891129 0.077949435 0.080780850 0.084592068 0.087520759 0.091163153 0.098714700 0.100997935 0.102883499 0.106673112 0.113109798 0.114919737 0.118031742 0.127540912 0.132131561 0.142194200 0.146619117 0.147464524 0.151653044 0.152937710 0.154768577 0.157702366 0.171861748 0.173804834 0.175453217 0.191988138 0.193134701 0.203750140 0.204959959 0.207376267 0.216879904 0.224088286 0.237955210 0.252651485 0.255984736 0.296583372 0.318764198 0.357989104 0.364852771 0.413142429 0.430781755 0.498868807 0.544632649 0.562995360 0.613954609 0.637368262 0.650798412 0.683487094 0.748256772 0.758093935 0.772778069 0.787339640 0.788989304 0.791875793 0.792687435 0.796317474 0.817275223 0.821199757 0.826084186 0.831830025 0.839631502 0.841562761 0.858636391 0.865370029 0.891088629 0.892731149 0.901362235 0.907508458 0.921537792 0.923717616 0.924612478 0.944719413 0.958632315 0.988522478 1.459072580 1.554813050</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">85</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.70972708" y3="-2.60229678" z3="11.20590624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.81413156" y3="-2.57985044" z3="11.85358435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.59972334" y3="-2.60516338" z3="11.86180006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.70616338" y3="-1.67268196" z3="10.60926458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.68863651" y3="-3.82999202" z3="10.29648487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65315473" y3="-3.91474138" z3="9.76235427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.57191945" y3="-4.75471301" z3="10.89476397">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-2.57747143" y3="-3.78107025" z3="9.25470804">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-2.54353057" y3="-4.73014832" z3="8.68009521">
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                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58706625" y3="-3.66765791" z3="9.73250622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.12945466" y3="-1.36481157" z3="4.70171819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.12692594" y3="-1.46402761" z3="4.22749207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.84746968" y3="-2.37025145" z3="5.05587445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.10988395" y3="-0.9096585" z3="3.65327784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.03672338" y3="-1.6769866" z3="2.85577083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.89267788" y3="-0.86183812" z3="4.12332825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.41542457" y3="0.44116197" z3="3.00247016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.41232096" y3="1.23167865" z3="3.77363167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.56884071" y3="0.8143181" z3="1.89550614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.55529594" y3="0.06691884" z3="1.08129995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.33533625" y3="1.79905631" z3="1.45248764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.60289261" y3="0.85970518" z3="2.28581889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.67725648" y3="-2.70305834" z3="7.73520877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.14605133" y3="-0.96780133" z3="7.02492592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.2193981" y3="-0.7808117" z3="6.92571106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.84156307" y3="-2.70389566" z3="8.40236721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.7672515" y3="-1.22360379" z3="10.77634173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.73980844" y3="-1.8486099" z3="11.68854784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.50227096" y3="-0.41401201" z3="10.94644179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.13215254" y3="-1.85097734" z3="9.94389647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.6114254" y3="-0.6701578" z3="10.433739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.29664985" y3="-1.50519638" z3="10.23618504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.0447764" y3="-0.12821507" z3="11.2931636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.60076745" y3="0.24028359" z3="9.21192161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.01567886" y3="-0.20881487" z3="8.41574744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.12316048" y3="1.20936351" z3="9.47339334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.00533344" y3="0.55395429" z3="8.68914426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.99467807" y3="0.47547554" z3="9.41931481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.98986244" y3="1.29198226" z3="7.84368133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7097,-2.6023,11.2059;-2.8141,-2.5799,11.8536;-4.5997,-2.6052,11.8618;-3.7062,-1.6727,10.6093;-3.6886,-3.83,10.2965;-4.6532,-3.9147,9.7624;-3.5719,-4.7547,10.8948;-2.5775,-3.7811,9.2547;-2.5435,-4.7301,8.6801;-1.5871,-3.6677,9.7325;-1.7867,-2.1639,7.6861;-1.2427,-.4558,5.9363;-.2157,-.3137,6.3327;-1.5915,.5496,5.6263;-1.1295,-1.3648,4.7017;-2.1269,-1.464,4.2275;-.8475,-2.3703,5.0559;-.1099,-.9097,3.6533;-.0367,-1.677,2.8558;.8927,-.8618,4.1233;-.4154,.4412,3.0025;-.4123,1.2317,3.7736;-1.4433,.4203,2.5912;.5688,.8143,1.8955;.5553,.0669,1.0813;.3353,1.7991,1.4525;1.6029,.8597,2.2858;-.6773,-2.7031,7.7352;-2.1461,-.9678,7.0249;-3.2194,-.7808,6.9257;-2.8416,-2.7039,8.4024;.7673,-1.2236,10.7763;.7398,-1.8486,11.6885;1.5023,-.414,10.9464;1.1322,-1.851,9.9439;-.6114,-.6702,10.4337;-1.2966,-1.5052,10.2362;-1.0448,-.1282,11.2932;-.6008,.2403,9.2119;.0157,-.2088,8.4157;-.1232,1.2094,9.4734;-2.0053,.554,8.6891;-2.9947,.4755,9.4193;-1.9899,1.292,7.8437;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603851714135</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">0.001881740584 0.000394524550 0.034722218962 0.008699487249</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020278293 -0.000144551 0.000023581 0.000269782 0.000585740 0.000765205 0.001168713 0.001525549 0.001795237 0.002197308 0.003216634 0.003299694 0.004560507 0.004671972 0.005194165 0.007471558 0.008231975 0.008739230 0.010638191 0.010768802 0.011933014 0.015450608 0.018628834 0.019025742 0.023461875 0.023819248 0.025718069 0.027652601 0.032295977 0.033486742 0.033871757 0.037571744 0.039617864 0.041971005 0.044665111 0.045212657 0.050791619 0.051384111 0.051566653 0.052583232 0.054856217 0.055196213 0.058030210 0.059395333 0.062541246 0.064490182 0.066408452 0.066426503 0.070091109 0.075128047 0.076893410 0.077994758 0.080786269 0.084592587 0.087551992 0.091159984 0.098727318 0.101003734 0.102897258 0.106679337 0.113112656 0.114919867 0.118037044 0.127541260 0.132132511 0.142200037 0.146646797 0.147471251 0.151696753 0.152939600 0.154784380 0.157706997 0.171862362 0.173805859 0.175473494 0.192007540 0.193136452 0.203752049 0.205011825 0.207373268 0.216879179 0.224082878 0.237972689 0.252624553 0.256129514 0.296607764 0.318772636 0.357989128 0.364866201 0.413142984 0.430791810 0.498874132 0.544633168 0.562996542 0.613954260 0.637371487 0.650798761 0.683508697 0.748268297 0.758106532 0.772783919 0.787340166 0.789018262 0.791895332 0.792689424 0.796318132 0.817280167 0.821221571 0.826176108 0.832017275 0.839631618 0.841578100 0.858685002 0.865377906 0.891258017 0.892762227 0.901443108 0.907560110 0.921545302 0.923862188 0.924616341 0.945024393 0.958632044 0.988618474 1.459095534 1.554834770</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">86</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.70461514" y3="-2.60467908" z3="11.2107619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.80706527" y3="-2.58426712" z3="11.85565209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.592571" y3="-2.60834384" z3="11.86947971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.70236034" y3="-1.67372095" z3="10.6159178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.68714453" y3="-3.83070074" z3="10.29896241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.6535504" y3="-3.91407728" z3="9.76815543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.5686311" y3="-4.75677007" z3="10.89501808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.57978692" y3="-3.78035116" z3="9.25313002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.54816192" y3="-4.72845959" z3="8.67687359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.5876985" y3="-3.66767776" z3="9.72717345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.79472231" y3="-2.16052534" z3="7.68441801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.25651998" y3="-0.44992694" z3="5.93458024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.23079577" y3="-0.29336802" z3="6.33138029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.61525735" y3="0.55002122" z3="5.61743682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.13237732" y3="-1.36539707" z3="4.70568773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.12591241" y3="-1.47228551" z3="4.22703907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.84378734" y3="-2.36762866" z3="5.06925936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.1081928" y3="-0.9098176" z3="3.66152758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.02517557" y3="-1.68010734" z3="2.86857296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.89072331" y3="-0.8538059" z3="4.13839858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.41717365" y3="0.43580459" z3="3.00254612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.43261826" y3="1.22854853" z3="3.77169891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.43896165" y3="0.40511377" z3="2.57647839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.58182888" y3="0.81360409" z3="1.9101987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.59001816" y3="0.06229441" z3="1.09795846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.34298389" y3="1.79416161" z3="1.45971848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.60887185" y3="0.86993717" z3="2.31568739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.68512225" y3="-2.70002827" z3="7.72746515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.15612903" y3="-0.9623261" z3="7.02684983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.22970504" y3="-0.77774909" z3="6.92952749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.84688547" y3="-2.70155319" z3="8.40324387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.77112837" y3="-1.22898386" z3="10.76055069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.74630848" y3="-1.85477333" z3="11.67244648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.51424959" y3="-0.42380684" z3="10.92582576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.1265743" y3="-1.85868082" z3="9.92582462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.60742463" y3="-0.66635715" z3="10.42771215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.30223278" y3="-1.49791707" z3="10.2372802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.03206733" y3="-0.12020143" z3="11.28900061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.60076433" y3="0.24143643" z3="9.20373754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.01190718" y3="-0.21183861" z3="8.40575818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.11977152" y3="1.21116071" z3="9.45968714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.00844923" y3="0.55335198" z3="8.68694477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.99461074" y3="0.4756527" z3="9.42291706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.99671391" y3="1.29442582" z3="7.84388977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7046,-2.6047,11.2108;-2.8071,-2.5843,11.8557;-4.5926,-2.6083,11.8695;-3.7024,-1.6737,10.6159;-3.6871,-3.8307,10.299;-4.6536,-3.9141,9.7682;-3.5686,-4.7568,10.895;-2.5798,-3.7804,9.2531;-2.5482,-4.7285,8.6769;-1.5877,-3.6677,9.7272;-1.7947,-2.1605,7.6844;-1.2565,-.4499,5.9346;-.2308,-.2934,6.3314;-1.6153,.55,5.6174;-1.1324,-1.3654,4.7057;-2.1259,-1.4723,4.227;-.8438,-2.3676,5.0693;-.1082,-.9098,3.6615;-.0252,-1.6801,2.8686;.8907,-.8538,4.1384;-.4172,.4358,3.0025;-.4326,1.2285,3.7717;-1.439,.4051,2.5765;.5818,.8136,1.9102;.59,.0623,1.098;.343,1.7942,1.4597;1.6089,.8699,2.3157;-.6851,-2.7,7.7275;-2.1561,-.9623,7.0268;-3.2297,-.7777,6.9295;-2.8469,-2.7016,8.4032;.7711,-1.229,10.7606;.7463,-1.8548,11.6724;1.5142,-.4238,10.9258;1.1266,-1.8587,9.9258;-.6074,-.6664,10.4277;-1.3022,-1.4979,10.2373;-1.0321,-.1202,11.289;-.6008,.2414,9.2037;.0119,-.2118,8.4058;-.1198,1.2112,9.4597;-2.0084,.5534,8.6869;-2.9946,.4757,9.4229;-1.9967,1.2944,7.8439;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603849785933</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">0.001346607999 0.000287951057 0.031198962768 0.008732286000</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020278206 -0.000156296 0.000038811 0.000278263 0.000585691 0.000765284 0.001176520 0.001540376 0.001812852 0.002202243 0.003220555 0.003313104 0.004584401 0.004689582 0.005195090 0.007491937 0.008235856 0.008742772 0.010643128 0.010773912 0.011934272 0.015451936 0.018629046 0.019028369 0.023459811 0.023819295 0.025717126 0.027655104 0.032297347 0.033489458 0.033872017 0.037571806 0.039617877 0.041971228 0.044667542 0.045212624 0.050798539 0.051407890 0.051577190 0.052585115 0.054877770 0.055197292 0.058039393 0.059395399 0.062544898 0.064490415 0.066417107 0.066446616 0.070097512 0.075181459 0.076893138 0.078071285 0.080786582 0.084596742 0.087563628 0.091160427 0.098734038 0.101006164 0.102902339 0.106681094 0.113112338 0.114919887 0.118042270 0.127541878 0.132132976 0.142204074 0.146645178 0.147476974 0.151730045 0.152942427 0.154796720 0.157710424 0.171862918 0.173806115 0.175476130 0.192011514 0.193140601 0.203752973 0.205047845 0.207365943 0.216874986 0.224074376 0.238066773 0.252593952 0.256193746 0.296606875 0.318771483 0.357992812 0.364871448 0.413144118 0.430804235 0.498891994 0.544632143 0.563009366 0.613954353 0.637371885 0.650798377 0.683530003 0.748269688 0.758142385 0.772784724 0.787340999 0.789032476 0.791895953 0.792692637 0.796330555 0.817281116 0.821215403 0.826196173 0.832067398 0.839631786 0.841611988 0.858696966 0.865379492 0.891451465 0.892782829 0.901477945 0.907574739 0.921550926 0.923954800 0.924647051 0.945065560 0.958631573 0.988673186 1.459107058 1.554851092</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">87</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.711036" y3="-2.60248418" z3="11.20572832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.8160968" y3="-2.58044498" z3="11.8542484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.60171638" y3="-2.60515429" z3="11.86074148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.70659522" y3="-1.67271692" z3="10.60923629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.68942994" y3="-3.83015022" z3="10.2962248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65354516" y3="-3.91462209" z3="9.76137483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.57343521" y3="-4.75506484" z3="10.89444422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.57748201" y3="-3.78141698" z3="9.25518492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.54336051" y3="-4.73054374" z3="8.68064105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58742967" y3="-3.66815846" z3="9.73348742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.78565915" y3="-2.16441214" z3="7.68661353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.24160038" y3="-0.4570346" z3="5.93557505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.21412874" y3="-0.31489438" z3="6.33185506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.59005289" y3="0.54862295" z3="5.62562291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.12976486" y3="-1.36548719" z3="4.70041809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.12702825" y3="-1.46424253" z3="4.22775917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.84516233" y3="-2.37154418" z3="5.05553504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.11077947" y3="-0.90946378" z3="3.65151795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.03735538" y3="-1.67630686" z3="2.85412129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.89191368" y3="-0.86056172" z3="4.12117674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.41820613" y3="0.44089025" z3="3.00130533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.41809906" y3="1.23098798" z3="3.77302906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.44531314" y3="0.41870274" z3="2.58832754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.56834671" y3="0.81615432" z3="1.89721493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.5588192" y3="0.06869785" z3="1.08208064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.33214688" y3="1.80064649" z3="1.45429416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.60102026" y3="0.86247953" z3="2.28895495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.67627826" y3="-2.70384446" z3="7.73572778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.14477898" y3="-0.96820403" z3="7.02508454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.21803734" y3="-0.78217858" z3="6.92495509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.84088496" y3="-2.70404733" z3="8.40269621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.76715029" y3="-1.2236998" z3="10.77855329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.73798465" y3="-1.84871843" z3="11.69076259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.50443254" y3="-0.41500621" z3="10.94891736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.13197572" y3="-1.85231559" z3="9.94708069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61092311" y3="-0.66785344" z3="10.43474153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.29928468" y3="-1.50249397" z3="10.23887319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.04431281" y3="-0.12340361" z3="11.29263833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.59861688" y3="0.24002734" z3="9.21098262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.01714592" y3="-0.21270277" z3="8.41547466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.11887357" y3="1.20944528" z3="9.46962552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.00335733" y3="0.553618" z3="8.68815641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.99292524" y3="0.47666257" z3="9.41874976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.98774777" y3="1.29162432" z3="7.84264009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.711,-2.6025,11.2057;-2.8161,-2.5804,11.8542;-4.6017,-2.6052,11.8607;-3.7066,-1.6727,10.6092;-3.6894,-3.8302,10.2962;-4.6535,-3.9146,9.7614;-3.5734,-4.7551,10.8944;-2.5775,-3.7814,9.2552;-2.5434,-4.7305,8.6806;-1.5874,-3.6682,9.7335;-1.7857,-2.1644,7.6866;-1.2416,-.457,5.9356;-.2141,-.3149,6.3319;-1.5901,.5486,5.6256;-1.1298,-1.3655,4.7004;-2.127,-1.4642,4.2278;-.8452,-2.3715,5.0555;-.1108,-.9095,3.6515;-.0374,-1.6763,2.8541;.8919,-.8606,4.1212;-.4182,.4409,3.0013;-.4181,1.231,3.773;-1.4453,.4187,2.5883;.5683,.8162,1.8972;.5588,.0687,1.0821;.3321,1.8006,1.4543;1.601,.8625,2.289;-.6763,-2.7038,7.7357;-2.1448,-.9682,7.0251;-3.218,-.7822,6.925;-2.8409,-2.704,8.4027;.7672,-1.2237,10.7786;.738,-1.8487,11.6908;1.5044,-.415,10.9489;1.132,-1.8523,9.9471;-.6109,-.6679,10.4347;-1.2993,-1.5025,10.2389;-1.0443,-.1234,11.2926;-.5986,.24,9.211;.0171,-.2127,8.4155;-.1189,1.2094,9.4696;-2.0034,.5536,8.6882;-2.9929,.4767,9.4187;-1.9877,1.2916,7.8426;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603857495586</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">0.000309854917 0.000094175483 0.033678408922 0.008702518492</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020277830 -0.001726489 0.000108653 0.000240704 0.000501960 0.000663168 0.000793138 0.001514321 0.001764770 0.002145159 0.003227626 0.003264934 0.004504109 0.004638847 0.005213139 0.007511734 0.008243284 0.008774476 0.010665311 0.010794302 0.011939559 0.015448873 0.018631948 0.019017457 0.023401801 0.023820132 0.025712518 0.027671827 0.032305674 0.033503946 0.033873784 0.037567992 0.039617371 0.041971336 0.044677673 0.045211911 0.050834966 0.051467832 0.051648951 0.052592684 0.054913741 0.055201609 0.058080893 0.059387673 0.062567606 0.064491469 0.066425687 0.066563104 0.070155197 0.075385672 0.076891650 0.078495862 0.080795085 0.084608727 0.087669426 0.091211860 0.098832133 0.101034714 0.102946434 0.106727656 0.113110136 0.114920031 0.118061967 0.127546109 0.132137370 0.142229534 0.146690348 0.147511938 0.151927376 0.152954785 0.154888733 0.157754069 0.171896617 0.173811990 0.175494143 0.192058253 0.193195576 0.203756339 0.205237355 0.207378503 0.216947014 0.224101510 0.238533581 0.252662932 0.256527417 0.296623859 0.318767512 0.357999539 0.364913082 0.413149107 0.430842525 0.498957820 0.544634814 0.563042281 0.613956863 0.637374620 0.650801525 0.683580947 0.748273287 0.758242452 0.772787326 0.787342137 0.789073287 0.791930361 0.792696955 0.796361379 0.817284379 0.821217862 0.826357503 0.832444992 0.839631910 0.841762151 0.858754604 0.865391279 0.891908485 0.893001316 0.901715533 0.907720247 0.921562678 0.924190107 0.924822694 0.945517166 0.958637095 0.988921410 1.459130477 1.554876650</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">88</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.71966638" y3="-2.60126162" z3="11.20301824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.82817848" y3="-2.57808721" z3="11.85611073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.61379454" y3="-2.60445191" z3="11.85315556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.71300575" y3="-1.67187189" z3="10.60609507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69173363" y3="-3.82913625" z3="10.29423608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65319124" y3="-3.91550198" z3="9.75491489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.57685603" y3="-4.75365417" z3="10.89327234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.57496845" y3="-3.77822194" z3="9.25847995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.53583049" y3="-4.72737658" z3="8.68441136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58751427" y3="-3.66246854" z3="9.74167505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.78184261" y3="-2.16399293" z3="7.6876719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.23863101" y3="-0.45821195" z3="5.93395425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.21178109" y3="-0.31224352" z3="6.32943222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.59023988" y3="0.54554374" z3="5.62198631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.123249" y3="-1.36972925" z3="4.70104051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.12174689" y3="-1.47779724" z3="4.23050428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.83210144" y3="-2.37242543" z3="5.05567606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.11087606" y3="-0.90742391" z3="3.64880595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.02860433" y3="-1.67700091" z3="2.85427659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.891523" y3="-0.84554664" z3="4.11754474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.43257888" y3="0.43682071" z3="2.99406596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.45177747" y3="1.22773837" z3="3.76479869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.45569435" y3="0.39865862" z3="2.57102136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55934028" y3="0.82512041" z3="1.89957727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.57034495" y3="0.07636421" z3="1.08600248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.31233885" y3="1.80465722" z3="1.45267921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.58736994" y3="0.88958809" z3="2.3037796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.67288367" y3="-2.70392677" z3="7.73793216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.14030003" y3="-0.96856133" z3="7.02467908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.21410239" y3="-0.78113307" z3="6.92645045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.83738417" y3="-2.70160355" z3="8.40480846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.76304498" y3="-1.2311931" z3="10.78816988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.72606499" y3="-1.84926587" z3="11.70490976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.50529666" y3="-0.42782922" z3="10.95337791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.12245562" y3="-1.86995415" z3="9.96103248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.60936871" y3="-0.66536421" z3="10.43906764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.30307207" y3="-1.49519383" z3="10.25069712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.03720883" y3="-0.10805747" z3="11.29246087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.58719407" y3="0.23215343" z3="9.2074955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.02628325" y3="-0.23155718" z3="8.41732776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.10046198" y3="1.19957364" z3="9.45863102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.98950984" y3="0.55465431" z3="8.68121491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.98024085" y3="0.48684405" z3="9.41124397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.96683539" y3="1.29171414" z3="7.83468722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7197,-2.6013,11.203;-2.8282,-2.5781,11.8561;-4.6138,-2.6045,11.8532;-3.713,-1.6719,10.6061;-3.6917,-3.8291,10.2942;-4.6532,-3.9155,9.7549;-3.5769,-4.7537,10.8933;-2.575,-3.7782,9.2585;-2.5358,-4.7274,8.6844;-1.5875,-3.6625,9.7417;-1.7818,-2.164,7.6877;-1.2386,-.4582,5.934;-.2118,-.3122,6.3294;-1.5902,.5455,5.622;-1.1232,-1.3697,4.701;-2.1217,-1.4778,4.2305;-.8321,-2.3724,5.0557;-.1109,-.9074,3.6488;-.0286,-1.677,2.8543;.8915,-.8455,4.1175;-.4326,.4368,2.9941;-.4518,1.2277,3.7648;-1.4557,.3987,2.571;.5593,.8251,1.8996;.5703,.0764,1.086;.3123,1.8047,1.4527;1.5874,.8896,2.3038;-.6729,-2.7039,7.7379;-2.1403,-.9686,7.0247;-3.2141,-.7811,6.9265;-2.8374,-2.7016,8.4048;.763,-1.2312,10.7882;.7261,-1.8493,11.7049;1.5053,-.4278,10.9534;1.1225,-1.87,9.961;-.6094,-.6654,10.4391;-1.3031,-1.4952,10.2507;-1.0372,-.1081,11.2925;-.5872,.2322,9.2075;.0263,-.2316,8.4173;-.1005,1.1996,9.4586;-1.9895,.5547,8.6812;-2.9802,.4868,9.4112;-1.9668,1.2917,7.8347;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603847792869</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">0.002284184642 0.000516333415 0.030143478393 0.008712588518</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020277278 -0.000187199 0.000107187 0.000276634 0.000588995 0.000737567 0.000855002 0.001525034 0.001781104 0.002150632 0.003227802 0.003266021 0.004505083 0.004638658 0.005214863 0.007518917 0.008247608 0.008778080 0.010674002 0.010801872 0.011939605 0.015450388 0.018632001 0.019017190 0.023405645 0.023820470 0.025717958 0.027672565 0.032308868 0.033513153 0.033874624 0.037567980 0.039617364 0.041973176 0.044677562 0.045211905 0.050845639 0.051506452 0.051665630 0.052598685 0.054921386 0.055218508 0.058078861 0.059394030 0.062569535 0.064498258 0.066426640 0.066619089 0.070152315 0.075383986 0.076894582 0.078615152 0.080795483 0.084674192 0.087677584 0.091207346 0.098854144 0.101040286 0.102948112 0.106742003 0.113110398 0.114919945 0.118064514 0.127545938 0.132137317 0.142230093 0.146714587 0.147523731 0.152040658 0.152968367 0.154928290 0.157784641 0.171897968 0.173814380 0.175521194 0.192071504 0.193207201 0.203761060 0.205260470 0.207387838 0.216959594 0.224106674 0.238497687 0.252643962 0.256500922 0.296637001 0.318769268 0.358002958 0.364918319 0.413155054 0.430845413 0.498957867 0.544634002 0.563047069 0.613982107 0.637376601 0.650800881 0.683624019 0.748273303 0.758242365 0.772790803 0.787342253 0.789121578 0.791988326 0.792696469 0.796379795 0.817295751 0.821216665 0.826423063 0.832515995 0.839632284 0.841884000 0.858877041 0.865394636 0.892120706 0.893226851 0.901781522 0.907749570 0.921563719 0.924381457 0.925138783 0.945956080 0.958642148 0.989247630 1.459132548 1.554880401</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">89</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.72661334" y3="-2.59687967" z3="11.19706223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.83796269" y3="-2.57096563" z3="11.85395899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.62342133" y3="-2.6000267" z3="11.8433343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.71882073" y3="-1.66862252" z3="10.59838727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69319549" y3="-3.82655257" z3="10.29102946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65226255" y3="-3.91531962" z3="9.74787947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.57943382" y3="-4.7494929" z3="10.89252615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.57259426" y3="-3.77652224" z3="9.25987503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.53011042" y3="-4.7262846" z3="8.68763139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58733098" y3="-3.65892263" z3="9.74694217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.77569873" y3="-2.16395686" z3="7.68946383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.22998716" y3="-0.45556369" z3="5.93755718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.20369523" y3="-0.30415706" z3="6.33359017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.58470548" y3="0.54606938" z3="5.62349364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.11082493" y3="-1.36764677" z3="4.70651906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.10781367" y3="-1.48207852" z3="4.23845004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.81067804" y3="-2.36762999" z3="5.06593927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.10230346" y3="-0.90202685" z3="3.65171922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.01294633" y3="-1.6755195" z3="2.86252924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.899392" y3="-0.82593066" z3="4.120021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.44042477" y3="0.43445909" z3="2.98588091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.46532917" y3="1.23206428" z3="3.74945746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.46354463" y3="0.3817458" z3="2.56708522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.5415656" y3="0.82662193" z3="1.88395215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.55798494" y3="0.07096973" z3="1.07669885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.28219537" y3="1.80016343" z3="1.42896264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.56952125" y3="0.90560298" z3="2.28213976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.66756398" y3="-2.70562859" z3="7.74001884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.13197671" y3="-0.96582294" z3="7.0286812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.2047287" y3="-0.77936211" z3="6.92762438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.8328632" y3="-2.70159588" z3="8.40349579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.75573215" y3="-1.24456448" z3="10.79708112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.71317453" y3="-1.86271622" z3="11.7134443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.50817406" y3="-0.44811708" z3="10.96477299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.11275237" y3="-1.88436209" z3="9.97144265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61129955" y3="-0.66662018" z3="10.44442904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.3164148" y3="-1.49002064" z3="10.25443875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.03737047" y3="-0.10843461" z3="11.29623207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.58262253" y3="0.23017423" z3="9.21274896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.02996078" y3="-0.23875094" z3="8.42393241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.09134056" y3="1.19567865" z3="9.46425731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.98222748" y3="0.55432814" z3="8.68201961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.97523364" y3="0.49035085" z3="9.40994288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.95547598" y3="1.29125356" z3="7.83572443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7266,-2.5969,11.1971;-2.838,-2.571,11.854;-4.6234,-2.6,11.8433;-3.7188,-1.6686,10.5984;-3.6932,-3.8266,10.291;-4.6523,-3.9153,9.7479;-3.5794,-4.7495,10.8925;-2.5726,-3.7765,9.2599;-2.5301,-4.7263,8.6876;-1.5873,-3.6589,9.7469;-1.7757,-2.164,7.6895;-1.23,-.4556,5.9376;-.2037,-.3042,6.3336;-1.5847,.5461,5.6235;-1.1108,-1.3676,4.7065;-2.1078,-1.4821,4.2385;-.8107,-2.3676,5.0659;-.1023,-.902,3.6517;-.0129,-1.6755,2.8625;.8994,-.8259,4.12;-.4404,.4345,2.9859;-.4653,1.2321,3.7495;-1.4635,.3817,2.5671;.5416,.8266,1.884;.558,.071,1.0767;.2822,1.8002,1.429;1.5695,.9056,2.2821;-.6676,-2.7056,7.74;-2.132,-.9658,7.0287;-3.2047,-.7794,6.9276;-2.8329,-2.7016,8.4035;.7557,-1.2446,10.7971;.7132,-1.8627,11.7134;1.5082,-.4481,10.9648;1.1128,-1.8844,9.9714;-.6113,-.6666,10.4444;-1.3164,-1.49,10.2544;-1.0374,-.1084,11.2962;-.5826,.2302,9.2127;.03,-.2388,8.4239;-.0913,1.1957,9.4643;-1.9822,.5543,8.682;-2.9752,.4904,9.4099;-1.9555,1.2913,7.8357;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603851081241</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">0.002291560657 0.000404458617 0.028765659292 0.008711391231</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020277762 -0.000447362 0.000103930 0.000288012 0.000585357 0.000724961 0.000872575 0.001517351 0.001773110 0.002165945 0.003240536 0.003270111 0.004537118 0.004639339 0.005212076 0.007545849 0.008273611 0.008786047 0.010682303 0.010814351 0.011939549 0.015454496 0.018635772 0.019016739 0.023401830 0.023824074 0.025728427 0.027672275 0.032314345 0.033529739 0.033876493 0.037568897 0.039617914 0.041973712 0.044678165 0.045211972 0.050850867 0.051550769 0.051718944 0.052624571 0.054934969 0.055277541 0.058077417 0.059394674 0.062567834 0.064510538 0.066426768 0.066702761 0.070178895 0.075406967 0.076910273 0.078796743 0.080796368 0.084754762 0.087693661 0.091218275 0.098869656 0.101045547 0.102947978 0.106751953 0.113111623 0.114920262 0.118065451 0.127546147 0.132137735 0.142237594 0.146722125 0.147540656 0.152154086 0.152995649 0.154955218 0.157838202 0.171903378 0.173814219 0.175556929 0.192074300 0.193209058 0.203775558 0.205270013 0.207394769 0.216945044 0.224102727 0.238498148 0.252616444 0.256479999 0.296633750 0.318767475 0.358010101 0.364942484 0.413165564 0.430846032 0.498959292 0.544634192 0.563062847 0.613991317 0.637378944 0.650800272 0.683655847 0.748273406 0.758249608 0.772792608 0.787342545 0.789144447 0.791993763 0.792711782 0.796438499 0.817311571 0.821211899 0.826450398 0.832539002 0.839632467 0.841960161 0.858917226 0.865406951 0.892292083 0.893429056 0.901781642 0.907748595 0.921564288 0.924399272 0.925581055 0.946071889 0.958642612 0.989373289 1.459133093 1.554881069</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">90</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.73511278" y3="-2.59466185" z3="11.19039282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.84979511" y3="-2.56799168" z3="11.85192693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.63541018" y3="-2.59846415" z3="11.83223424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.72457056" y3="-1.66634919" z3="10.59179452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69639909" y3="-3.82455105" z3="10.28412921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65322504" y3="-3.91447851" z3="9.73707966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.58404741" y3="-4.74750352" z3="10.88605155">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-2.57141129" y3="-3.77297174" z3="9.25713382">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-2.52602555" y3="-4.72224845" z3="8.68361543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58808476" y3="-3.65556519" z3="9.74835671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="C" id="a11" x3="-1.76998874" y3="-2.15977348" z3="7.68937278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.22140098" y3="-0.4500274" z3="5.93891515">
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                        </atom>
                        <atom elementType="H" id="a13" x3="-0.19658923" y3="-0.29298057" z3="6.33680776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.58060871" y3="0.54927905" z3="5.62067594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.09767873" y3="-1.36746876" z3="4.71114687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.09652625" y3="-1.49320737" z3="4.24671312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.78906534" y3="-2.36362708" z3="5.0733874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.09805917" y3="-0.89703229" z3="3.64962538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.00345053" y3="-1.67506608" z3="2.86518877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.904899" y3="-0.80796183" z3="4.11345294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.45077441" y3="0.43127128" z3="2.97779944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.48132771" y3="1.23293488" z3="3.73665425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.47562978" y3="0.3652555" z3="2.56269803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.52456928" y3="0.82349003" z3="1.86959388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.5451421" y3="0.06308093" z3="1.06702451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.25342971" y3="1.79141569" z3="1.41023645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.5538449" y3="0.9152444" z3="2.2629988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.6627054" y3="-2.70294111" z3="7.7410299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.12357445" y3="-0.96049155" z3="7.02982211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.19662798" y3="-0.77155384" z3="6.93013154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.82898931" y3="-2.69678492" z3="8.40119039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.75243767" y3="-1.25001474" z3="10.81169984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.70519028" y3="-1.86548261" z3="11.72960987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.49958009" y3="-0.45279058" z3="10.9804641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.1120166" y3="-1.8924943" z3="9.98774315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61271654" y3="-0.67434621" z3="10.45288846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.31233257" y3="-1.49754828" z3="10.25953203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.04135488" y3="-0.11421715" z3="11.30361111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.57550325" y3="0.22284902" z3="9.22162902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.03921838" y3="-0.24611841" z3="8.43554537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.08238057" y3="1.18588129" z3="9.47687035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.97186313" y3="0.55534708" z3="8.68528985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.96808304" y3="0.49526847" z3="9.40921774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.93737736" y3="1.29478358" z3="7.84109166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7351,-2.5947,11.1904;-2.8498,-2.568,11.8519;-4.6354,-2.5985,11.8322;-3.7246,-1.6663,10.5918;-3.6964,-3.8246,10.2841;-4.6532,-3.9145,9.7371;-3.584,-4.7475,10.8861;-2.5714,-3.773,9.2571;-2.526,-4.7222,8.6836;-1.5881,-3.6556,9.7484;-1.77,-2.1598,7.6894;-1.2214,-.45,5.9389;-.1966,-.293,6.3368;-1.5806,.5493,5.6207;-1.0977,-1.3675,4.7111;-2.0965,-1.4932,4.2467;-.7891,-2.3636,5.0734;-.0981,-.897,3.6496;-.0035,-1.6751,2.8652;.9049,-.808,4.1135;-.4508,.4313,2.9778;-.4813,1.2329,3.7367;-1.4756,.3653,2.5627;.5246,.8235,1.8696;.5451,.0631,1.067;.2534,1.7914,1.4102;1.5538,.9152,2.263;-.6627,-2.7029,7.741;-2.1236,-.9605,7.0298;-3.1966,-.7716,6.9301;-2.829,-2.6968,8.4012;.7524,-1.25,10.8117;.7052,-1.8655,11.7296;1.4996,-.4528,10.9805;1.112,-1.8925,9.9877;-.6127,-.6743,10.4529;-1.3123,-1.4975,10.2595;-1.0414,-.1142,11.3036;-.5755,.2228,9.2216;.0392,-.2461,8.4355;-.0824,1.1859,9.4769;-1.9719,.5553,8.6853;-2.9681,.4953,9.4092;-1.9374,1.2948,7.8411;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603849432406</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">0.002824353281 0.000453708420 0.028606863719 0.008689561269</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020278291 -0.000438172 0.000103409 0.000273307 0.000585599 0.000722181 0.000879123 0.001529531 0.001776120 0.002177334 0.003256310 0.003293057 0.004577958 0.004643017 0.005211147 0.007578219 0.008332981 0.008806690 0.010680336 0.010816843 0.011939832 0.015477481 0.018639296 0.019017970 0.023405441 0.023823160 0.025727008 0.027671982 0.032314722 0.033545174 0.033879259 0.037572272 0.039617932 0.041975547 0.044680122 0.045212761 0.050850899 0.051561207 0.051788878 0.052644274 0.054951658 0.055307723 0.058075353 0.059392959 0.062569952 0.064519917 0.066425657 0.066789727 0.070192090 0.075435612 0.076927436 0.079055964 0.080800311 0.084778351 0.087715438 0.091214136 0.098877265 0.101046875 0.102947856 0.106753376 0.113114415 0.114921536 0.118069819 0.127545967 0.132137544 0.142248331 0.146721428 0.147547265 0.152229596 0.153061990 0.154954886 0.157876512 0.171910902 0.173814258 0.175575971 0.192072021 0.193214741 0.203778953 0.205287363 0.207387028 0.216947716 0.224093373 0.238514873 0.252603207 0.256524053 0.296632937 0.318769672 0.358054199 0.364969970 0.413170106 0.430847666 0.498958161 0.544635019 0.563071233 0.613995704 0.637379215 0.650801448 0.683661497 0.748275421 0.758250427 0.772795319 0.787342598 0.789152302 0.792006795 0.792731737 0.796471261 0.817343144 0.821205114 0.826452359 0.832532574 0.839633821 0.842078468 0.858980013 0.865412274 0.892448365 0.893841333 0.901781735 0.907749166 0.921564094 0.924399655 0.926227852 0.946168046 0.958678510 0.989429605 1.459134720 1.554881120</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">91</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.74038008" y3="-2.59744738" z3="11.18462837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.85761033" y3="-2.57304804" z3="11.84927888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.64267617" y3="-2.60176951" z3="11.82326488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.72708339" y3="-1.66795575" z3="10.58796384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69935461" y3="-3.82515392" z3="10.27603854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65426253" y3="-3.91368367" z3="9.72571762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.58922712" y3="-4.74933939" z3="10.87636635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.57130734" y3="-3.77149679" z3="9.25278226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.52444456" y3="-4.71933495" z3="8.6774968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58955791" y3="-3.65514413" z3="9.74736982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.76551234" y3="-2.15613977" z3="7.68958943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.21426873" y3="-0.44417301" z3="5.94190015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.19036401" y3="-0.28186582" z3="6.33956164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.57595189" y3="0.55246756" z3="5.62051508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.08613893" y3="-1.36436989" z3="4.7176299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.08390125" y3="-1.49686352" z3="4.255016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.77145543" y3="-2.35681653" z3="5.08323165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.09059107" y3="-0.89342668" z3="3.65319558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.00961386" y3="-1.67509439" z3="2.87341825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.91172293" y3="-0.79338339" z3="4.11508343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.45763438" y3="0.42697387" z3="2.97159172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.4882067" y3="1.23575521" z3="3.72301728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.48406729" y3="0.35081134" z3="2.56516369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.50567781" y3="0.81827312" z3="1.85261826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.52524597" y3="0.05076135" z3="1.0569865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.22482285" y3="1.78003703" z3="1.38606169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.53691822" y3="0.9208094" z3="2.23778544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.65929864" y3="-2.70154628" z3="7.74067435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.11672971" y3="-0.95429183" z3="7.03294921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.18911064" y3="-0.76430387" z3="6.93234793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.82619389" y3="-2.69339596" z3="8.39869396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.74756037" y3="-1.25698623" z3="10.82700444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.69155016" y3="-1.8760878" z3="11.74224145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.5015338" y3="-0.4632315" z3="11.00430176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.11289659" y3="-1.8977516" z3="10.00587661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61357344" y3="-0.67347626" z3="10.458674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.31936311" y3="-1.49463112" z3="10.26099122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.04758626" y3="-0.11359648" z3="11.30562571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.56822888" y3="0.22358214" z3="9.22766614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.04579044" y3="-0.2498413" z3="8.44246461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.07127378" y3="1.18484967" z3="9.48340301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.96232195" y3="0.55963808" z3="8.68913651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.95979075" y3="0.50218754" z3="9.4116057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.92422766" y3="1.29888777" z3="7.84544321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7404,-2.5974,11.1846;-2.8576,-2.573,11.8493;-4.6427,-2.6018,11.8233;-3.7271,-1.668,10.588;-3.6994,-3.8252,10.276;-4.6543,-3.9137,9.7257;-3.5892,-4.7493,10.8764;-2.5713,-3.7715,9.2528;-2.5244,-4.7193,8.6775;-1.5896,-3.6551,9.7474;-1.7655,-2.1561,7.6896;-1.2143,-.4442,5.9419;-.1904,-.2819,6.3396;-1.576,.5525,5.6205;-1.0861,-1.3644,4.7176;-2.0839,-1.4969,4.255;-.7715,-2.3568,5.0832;-.0906,-.8934,3.6532;.0096,-1.6751,2.8734;.9117,-.7934,4.1151;-.4576,.427,2.9716;-.4882,1.2358,3.723;-1.4841,.3508,2.5652;.5057,.8183,1.8526;.5252,.0508,1.057;.2248,1.78,1.3861;1.5369,.9208,2.2378;-.6593,-2.7015,7.7407;-2.1167,-.9543,7.0329;-3.1891,-.7643,6.9323;-2.8262,-2.6934,8.3987;.7476,-1.257,10.827;.6916,-1.8761,11.7422;1.5015,-.4632,11.0043;1.1129,-1.8978,10.0059;-.6136,-.6735,10.4587;-1.3194,-1.4946,10.261;-1.0476,-.1136,11.3056;-.5682,.2236,9.2277;.0458,-.2498,8.4425;-.0713,1.1848,9.4834;-1.9623,.5596,8.6891;-2.9598,.5022,9.4116;-1.9242,1.2989,7.8454;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603845481690</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">0.002647070996 0.000415745704 0.027498066933 0.008696525882</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020277105 -0.000440765 0.000107544 0.000260871 0.000589798 0.000720349 0.000887459 0.001534492 0.001779978 0.002180592 0.003261884 0.003324113 0.004599436 0.004654237 0.005210920 0.007610394 0.008451126 0.008833829 0.010679704 0.010818558 0.011940711 0.015475628 0.018641444 0.019019610 0.023402671 0.023823482 0.025726731 0.027671822 0.032315961 0.033560608 0.033882613 0.037574693 0.039618199 0.041983234 0.044682578 0.045213858 0.050851213 0.051567584 0.051857011 0.052668039 0.054985362 0.055332110 0.058073460 0.059390718 0.062575098 0.064533502 0.066424725 0.066898742 0.070216999 0.075460446 0.076935446 0.079387566 0.080801866 0.084805532 0.087728753 0.091209566 0.098881359 0.101046795 0.102949074 0.106753297 0.113125140 0.114923222 0.118078507 0.127545987 0.132137502 0.142265538 0.146728873 0.147548825 0.152276307 0.153141606 0.154954677 0.157919088 0.171923340 0.173814362 0.175587670 0.192069970 0.193222154 0.203782710 0.205297043 0.207381072 0.216953139 0.224088447 0.238540213 0.252589193 0.256553099 0.296632502 0.318793822 0.358140296 0.365030689 0.413172909 0.430850200 0.498957186 0.544641036 0.563073907 0.613996249 0.637381907 0.650801622 0.683660666 0.748290531 0.758263677 0.772795535 0.787342746 0.789153571 0.792013138 0.792763594 0.796493702 0.817413155 0.821202090 0.826453706 0.832556053 0.839636849 0.842248567 0.858998609 0.865437817 0.892532896 0.894191754 0.901805826 0.907772080 0.921565550 0.924401345 0.926926014 0.946193536 0.958695089 0.989450890 1.459134832 1.554880617</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">92</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.74560702" y3="-2.59832174" z3="11.17986979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.86376558" y3="-2.57627506" z3="11.84599703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.64928738" y3="-2.60385076" z3="11.81684582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.73052257" y3="-1.66698764" z3="10.58597811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.70415771" y3="-3.82384098" z3="10.26795584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65818266" y3="-3.90952455" z3="9.71548584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.59647713" y3="-4.74987458" z3="10.86595973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.57400781" y3="-3.76896599" z3="9.24708628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.52765746" y3="-4.71508532" z3="8.66861174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.59298842" y3="-3.6562416" z3="9.74389811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.76289981" y3="-2.15043113" z3="7.68973285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.20750294" y3="-0.43672373" z3="5.94459062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.18532672" y3="-0.26629541" z3="6.34485164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.57471922" y3="0.55670197" z3="5.6176263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.07214802" y3="-1.36297093" z3="4.7250234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.07021586" y3="-1.50788273" z3="4.26527573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.74695086" y3="-2.3509867" z3="5.09716604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.08391684" y3="-0.88792981" z3="3.6549571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.02292971" y3="-1.67533022" z3="2.88150929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.91895525" y3="-0.77266488" z3="4.1140609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.46542137" y3="0.42315593" z3="2.96415728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.50062161" y3="1.23800562" z3="3.7089772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.49380603" y3="0.33278876" z3="2.561942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.48998723" y3="0.81169994" z3="1.83744188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.51298516" y3="0.03676294" z3="1.04840414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.19732478" y3="1.76657239" z3="1.363469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.52235338" y3="0.92666846" z3="2.21606088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.65763424" y3="-2.69768289" z3="7.74145872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.11110692" y3="-0.9470274" z3="7.03484081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.18319868" y3="-0.75463877" z3="6.93441174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.82549525" y3="-2.68750643" z3="8.39611604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.74668536" y3="-1.2597763" z3="10.83748315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.68901003" y3="-1.87825264" z3="11.75259159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.49173331" y3="-0.46335145" z3="11.01743477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.1154689" y3="-1.89966789" z3="10.01549652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.6139015" y3="-0.68219941" z3="10.46549732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.31288478" y3="-1.50440419" z3="10.26307249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.05136352" y3="-0.12352883" z3="11.31258374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.5632645" y3="0.21765146" z3="9.23681489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.05140607" y3="-0.2548065" z3="8.45223726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.06292751" y3="1.17637909" z3="9.49695348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.9545168" y3="0.56284025" z3="8.6950137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.95464388" y3="0.50858796" z3="9.41425386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.91008038" y3="1.30459902" z3="7.8531782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7456,-2.5983,11.1799;-2.8638,-2.5763,11.846;-4.6493,-2.6039,11.8168;-3.7305,-1.667,10.586;-3.7042,-3.8238,10.268;-4.6582,-3.9095,9.7155;-3.5965,-4.7499,10.866;-2.574,-3.769,9.2471;-2.5277,-4.7151,8.6686;-1.593,-3.6562,9.7439;-1.7629,-2.1504,7.6897;-1.2075,-.4367,5.9446;-.1853,-.2663,6.3449;-1.5747,.5567,5.6176;-1.0721,-1.363,4.725;-2.0702,-1.5079,4.2653;-.747,-2.351,5.0972;-.0839,-.8879,3.655;.0229,-1.6753,2.8815;.919,-.7727,4.1141;-.4654,.4232,2.9642;-.5006,1.238,3.709;-1.4938,.3328,2.5619;.49,.8117,1.8374;.513,.0368,1.0484;.1973,1.7666,1.3635;1.5224,.9267,2.2161;-.6576,-2.6977,7.7415;-2.1111,-.947,7.0348;-3.1832,-.7546,6.9344;-2.8255,-2.6875,8.3961;.7467,-1.2598,10.8375;.689,-1.8783,11.7526;1.4917,-.4634,11.0174;1.1155,-1.8997,10.0155;-.6139,-.6822,10.4655;-1.3129,-1.5044,10.2631;-1.0514,-.1235,11.3126;-.5633,.2177,9.2368;.0514,-.2548,8.4522;-.0629,1.1764,9.497;-1.9545,.5628,8.695;-2.9546,.5086,9.4143;-1.9101,1.3046,7.8532;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603838192840</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">0.002545460447 0.000445054420 0.029401818436 0.008748939992</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020276120 -0.000370254 0.000113850 0.000256743 0.000585398 0.000721712 0.000888519 0.001538711 0.001788613 0.002179243 0.003263002 0.003334073 0.004608761 0.004666294 0.005211584 0.007622869 0.008561352 0.008877505 0.010687332 0.010818956 0.011940595 0.015489442 0.018647468 0.019021953 0.023402587 0.023824365 0.025730778 0.027676331 0.032315690 0.033567554 0.033885336 0.037576858 0.039617952 0.041994358 0.044685593 0.045215033 0.050853427 0.051566944 0.051908138 0.052677878 0.055015425 0.055336315 0.058079346 0.059391116 0.062577054 0.064533192 0.066424327 0.067016220 0.070216846 0.075463095 0.076942411 0.079693255 0.080805044 0.084831656 0.087733447 0.091202241 0.098886483 0.101046453 0.102952431 0.106756032 0.113146430 0.114924407 0.118090328 0.127546058 0.132137348 0.142286253 0.146747883 0.147549000 0.152287676 0.153228605 0.154967609 0.157946028 0.171927719 0.173814659 0.175587158 0.192077826 0.193225514 0.203782326 0.205302097 0.207385229 0.216978681 0.224079175 0.238623320 0.252594559 0.256581352 0.296631660 0.318800181 0.358296312 0.365048485 0.413173452 0.430853492 0.498955652 0.544665739 0.563077003 0.613996485 0.637388858 0.650806610 0.683659866 0.748332424 0.758266005 0.772796803 0.787343105 0.789153583 0.792032966 0.792791267 0.796511948 0.817525509 0.821191452 0.826482974 0.832681641 0.839638825 0.842410565 0.859041152 0.865448265 0.892567541 0.894469112 0.901857977 0.907789274 0.921565676 0.924404197 0.927517691 0.946223090 0.958738963 0.989452786 1.459141337 1.554880342</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">93</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.73947054" y3="-2.5976135" z3="11.18540444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.85568713" y3="-2.57395514" z3="11.848872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.64111847" y3="-2.60220457" z3="11.82515006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.72660019" y3="-1.6675484" z3="10.58956183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.70016435" y3="-3.82481985" z3="10.27581195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65574807" y3="-3.91208008" z3="9.72633748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.59024877" y3="-4.74960326" z3="10.87530537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.57299286" y3="-3.77145548" z3="9.25157786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.52755243" y3="-4.71896484" z3="8.6753955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.59064345" y3="-3.65664304" z3="9.74526348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.76683514" y3="-2.15517975" z3="7.6894501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.21483623" y3="-0.44338765" z3="5.94193661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.19117847" y3="-0.28040697" z3="6.34061921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.57719301" y3="0.55318616" z3="5.61980751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.08584511" y3="-1.36453458" z3="4.71805089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.08387402" y3="-1.49830775" z3="4.2555747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.77012798" y3="-2.35691136" z3="5.08491001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.09080154" y3="-0.89298376" z3="3.65305428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.00928142" y3="-1.67522303" z3="2.87371624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.91183687" y3="-0.79231997" z3="4.11483446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.45680983" y3="0.42722966" z3="2.97180674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.48748544" y3="1.2357359" z3="3.72346812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.48364724" y3="0.35084876" z3="2.5646109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.50750927" y3="0.81670621" z3="1.85318432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.52714609" y3="0.04891104" z3="1.05752573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.2267266" y3="1.77834076" z3="1.38653752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.53873859" y3="0.9185129" z3="2.23807259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.66056878" y3="-2.70046938" z3="7.74085583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.11784182" y3="-0.95369378" z3="7.03246138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.19027802" y3="-0.76315904" z3="6.9321119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.8275896" y3="-2.69241127" z3="8.39852614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.74969683" y3="-1.25427965" z3="10.82472631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.69674626" y3="-1.87267048" z3="11.74030962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.49733016" y3="-0.45760436" z3="11.00075147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.11519821" y3="-1.89425606" z3="10.00195206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61321748" y3="-0.67685528" z3="10.45857963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.31372325" y3="-1.4998482" z3="10.26006388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.04748936" y3="-0.1184274" z3="11.30707711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.56971872" y3="0.2220229" z3="9.22890916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.04469317" y3="-0.24882257" z3="8.44304065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.07315264" y3="1.18316134" z3="9.48640142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.96382959" y3="0.55972079" z3="8.6906698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.96157487" y3="0.50180186" z3="9.41269057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.92542085" y3="1.29984948" z3="7.847406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7395,-2.5976,11.1854;-2.8557,-2.574,11.8489;-4.6411,-2.6022,11.8252;-3.7266,-1.6675,10.5896;-3.7002,-3.8248,10.2758;-4.6557,-3.9121,9.7263;-3.5902,-4.7496,10.8753;-2.573,-3.7715,9.2516;-2.5276,-4.719,8.6754;-1.5906,-3.6566,9.7453;-1.7668,-2.1552,7.6895;-1.2148,-.4434,5.9419;-.1912,-.2804,6.3406;-1.5772,.5532,5.6198;-1.0858,-1.3645,4.7181;-2.0839,-1.4983,4.2556;-.7701,-2.3569,5.0849;-.0908,-.893,3.6531;.0093,-1.6752,2.8737;.9118,-.7923,4.1148;-.4568,.4272,2.9718;-.4875,1.2357,3.7235;-1.4836,.3508,2.5646;.5075,.8167,1.8532;.5271,.0489,1.0575;.2267,1.7783,1.3865;1.5387,.9185,2.2381;-.6606,-2.7005,7.7409;-2.1178,-.9537,7.0325;-3.1903,-.7632,6.9321;-2.8276,-2.6924,8.3985;.7497,-1.2543,10.8247;.6967,-1.8727,11.7403;1.4973,-.4576,11.0008;1.1152,-1.8943,10.002;-.6132,-.6769,10.4586;-1.3137,-1.4998,10.2601;-1.0475,-.1184,11.3071;-.5697,.222,9.2289;.0447,-.2488,8.443;-.0732,1.1832,9.4864;-1.9638,.5597,8.6907;-2.9616,.5018,9.4127;-1.9254,1.2998,7.8474;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603853531685</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">0.000835237308 0.000136506348 0.024282148268 0.008693513675</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020262650 -0.002299244 0.000072142 0.000216620 0.000442119 0.000702712 0.000862122 0.001513112 0.001756764 0.002149375 0.003116496 0.003267441 0.004566621 0.004627552 0.005195151 0.007605699 0.008502094 0.008851626 0.010714259 0.010816401 0.011937469 0.015580228 0.018680950 0.019025106 0.023420859 0.023819381 0.025737002 0.027684458 0.032302870 0.033595921 0.033893649 0.037591982 0.039614337 0.042040052 0.044697270 0.045221281 0.050854088 0.051575452 0.052079217 0.052732079 0.055048742 0.055340160 0.058122724 0.059390509 0.062599747 0.064530797 0.066414914 0.067447399 0.070240804 0.075502913 0.076963453 0.080740711 0.081269538 0.084910598 0.087728561 0.091221081 0.098905492 0.101046711 0.102976999 0.106763886 0.113247982 0.114929336 0.118137563 0.127547396 0.132137332 0.142338035 0.146788866 0.147545886 0.152328459 0.153615725 0.155065558 0.158082140 0.171952523 0.173815652 0.175577284 0.192106176 0.193236284 0.203774711 0.205321351 0.207416613 0.217091383 0.224095401 0.238851385 0.252711499 0.256779806 0.296636185 0.318889530 0.358923742 0.365129953 0.413178951 0.430870475 0.498959019 0.544780387 0.563088575 0.613996748 0.637422629 0.650823635 0.683662029 0.748445499 0.758293720 0.772799475 0.787343546 0.789155452 0.792077086 0.792910091 0.796605617 0.817864736 0.821232232 0.826553497 0.832980943 0.839643788 0.842977608 0.859166438 0.865487496 0.892631386 0.895417696 0.902060005 0.907825775 0.921565723 0.924407673 0.929721616 0.946328333 0.958901306 0.989455989 1.459152578 1.554883821</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">94</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.73159093" y3="-2.6009327" z3="11.18843562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.84220026" y3="-2.58619898" z3="11.84471498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.62768218" y3="-2.60376087" z3="11.83564232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.71822806" y3="-1.6677696" z3="10.59748908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.70704864" y3="-3.82329601" z3="10.27198207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.66674492" y3="-3.90053424" z3="9.72810636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.6000113" y3="-4.75219396" z3="10.86565951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.58593835" y3="-3.77283366" z3="9.24106267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.55134187" y3="-4.71773231" z3="8.6598371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.59961697" y3="-3.66785693" z3="9.72906152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.77552092" y3="-2.15128018" z3="7.68659152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.219997" y3="-0.43663466" z3="5.94320416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.19850454" y3="-0.26709007" z3="6.34420121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.58615714" y3="0.55672677" z3="5.61595465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.08175527" y3="-1.36318595" z3="4.72400314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.07765392" y3="-1.50401631" z3="4.2583864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.76362009" y3="-2.35207803" z3="5.09602519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.08551086" y3="-0.89374342" z3="3.65975986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.01870898" y3="-1.67916932" z3="2.88405566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.91536728" y3="-0.78852188" z3="4.12316617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.45391213" y3="0.42252574" z3="2.97092425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.4865775" y3="1.23487253" z3="3.71883469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.47973419" y3="0.34384443" z3="2.56285568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.51230797" y3="0.80796855" z3="1.8524065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.53353858" y3="0.03689981" z3="1.06036775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.2313876" y3="1.76689385" z3="1.38108354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.54307844" y3="0.91228212" z3="2.23868324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.67011952" y3="-2.69865188" z3="7.73658694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.12453493" y3="-0.94808807" z3="7.03210211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.19666662" y3="-0.75506442" z3="6.9322121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.8373387" y3="-2.68811949" z3="8.39447504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.76254477" y3="-1.24445748" z3="10.81828039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.72102841" y3="-1.86714611" z3="11.73148071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.50404429" y3="-0.4380609" z3="10.99569401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.13768365" y3="-1.873782" z3="9.99349304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.60850108" y3="-0.68307913" z3="10.45639918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.29980256" y3="-1.51480327" z3="10.25199357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.05118863" y3="-0.13868287" z3="11.30820342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.57598375" y3="0.22471927" z3="9.23345326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.03875612" y3="-0.23717222" z3="8.44212417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.08512624" y3="1.18622869" z3="9.49756332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.97202373" y3="0.55852338" z3="8.70088971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.96772457" y3="0.49184416" z3="9.42404422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.93845049" y3="1.30199492" z3="7.86088283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7316,-2.6009,11.1884;-2.8422,-2.5862,11.8447;-4.6277,-2.6038,11.8356;-3.7182,-1.6678,10.5975;-3.707,-3.8233,10.272;-4.6667,-3.9005,9.7281;-3.6,-4.7522,10.8657;-2.5859,-3.7728,9.2411;-2.5513,-4.7177,8.6598;-1.5996,-3.6679,9.7291;-1.7755,-2.1513,7.6866;-1.22,-.4366,5.9432;-.1985,-.2671,6.3442;-1.5862,.5567,5.616;-1.0818,-1.3632,4.724;-2.0777,-1.504,4.2584;-.7636,-2.3521,5.096;-.0855,-.8937,3.6598;.0187,-1.6792,2.8841;.9154,-.7885,4.1232;-.4539,.4225,2.9709;-.4866,1.2349,3.7188;-1.4797,.3438,2.5629;.5123,.808,1.8524;.5335,.0369,1.0604;.2314,1.7669,1.3811;1.5431,.9123,2.2387;-.6701,-2.6987,7.7366;-2.1245,-.9481,7.0321;-3.1967,-.7551,6.9322;-2.8373,-2.6881,8.3945;.7625,-1.2445,10.8183;.721,-1.8671,11.7315;1.504,-.4381,10.9957;1.1377,-1.8738,9.9935;-.6085,-.6831,10.4564;-1.2998,-1.5148,10.252;-1.0512,-.1387,11.3082;-.576,.2247,9.2335;.0388,-.2372,8.4421;-.0851,1.1862,9.4976;-1.972,.5585,8.7009;-2.9677,.4918,9.424;-1.9385,1.302,7.8609;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603841116645</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">0.003877840490 0.000590671743 0.025034749823 0.008706486246</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020261957 -0.000133592 0.000164995 0.000214006 0.000444177 0.000709013 0.000866751 0.001520894 0.001756289 0.002164954 0.003194944 0.003275009 0.004605001 0.004628782 0.005195775 0.007608436 0.008502000 0.008860420 0.010715412 0.010816341 0.011937651 0.015582003 0.018683168 0.019025242 0.023424566 0.023819422 0.025737547 0.027684474 0.032302922 0.033597946 0.033895157 0.037592240 0.039614664 0.042042297 0.044698063 0.045221444 0.050854003 0.051576685 0.052080836 0.052731838 0.055050707 0.055342644 0.058125509 0.059392179 0.062602311 0.064530185 0.066415413 0.067524725 0.070247117 0.075503559 0.076963256 0.080763158 0.081554755 0.085060636 0.087728949 0.091254451 0.098905373 0.101046128 0.102990606 0.106764852 0.113299827 0.114931552 0.118140550 0.127549633 0.132137789 0.142343592 0.146810238 0.147546850 0.152338320 0.153696274 0.155104807 0.158119707 0.171960715 0.173818442 0.175578954 0.192115440 0.193259986 0.203779437 0.205326053 0.207421020 0.217102868 0.224084994 0.238848823 0.252666705 0.256850676 0.296642239 0.318896005 0.358985916 0.365134833 0.413178783 0.430871027 0.498956004 0.544819222 0.563087536 0.613996645 0.637425830 0.650836564 0.683688401 0.748607983 0.758337153 0.772803925 0.787343522 0.789164166 0.792097777 0.793061621 0.796675177 0.817965803 0.821269403 0.826591546 0.833077764 0.839644030 0.843308985 0.859169402 0.865514858 0.892651807 0.895916343 0.902118366 0.907879817 0.921566522 0.924410142 0.931015478 0.946358407 0.959017180 0.989455802 1.459210088 1.554905108</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">95</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.71854159" y3="-2.60236711" z3="11.19613043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.82467474" y3="-2.59469059" z3="11.84653033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.61035289" y3="-2.60079247" z3="11.84940529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.70355459" y3="-1.66826838" z3="10.60662882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.70798129" y3="-3.82314043" z3="10.27745003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.67168624" y3="-3.8933295" z3="9.73982208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.6029697" y3="-4.75369917" z3="10.86880096">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-2.59358209" y3="-3.77779701" z3="9.23909678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.56755008" y3="-4.72296035" z3="8.65780952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.60341348" y3="-3.67701949" z3="9.71990882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.78435594" y3="-2.15287412" z3="7.68682934">
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                        <atom elementType="C" id="a12" x3="-1.23093161" y3="-0.43757917" z3="5.94345191">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.08855679" y3="-1.36305702" z3="4.72456318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.08174447" y3="-1.50176039" z3="4.25346944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.77275271" y3="-2.35260776" z3="5.09895537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.08379511" y3="-0.89449314" z3="3.66763248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.02359363" y3="-1.67897472" z3="2.89119884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.91490917" y3="-0.7920133" z3="4.1383444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.44356704" y3="0.42384971" z3="2.97905224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.47726035" y3="1.23604814" z3="3.72712105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.46806404" y3="0.34728185" z3="2.56569742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.52740665" y3="0.80767501" z3="1.86420501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.55080166" y3="0.03490026" z3="1.07302463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.25163711" y3="1.76748356" z3="1.39013079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.55655133" y3="0.91024237" z3="2.25553239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.67776464" y3="-2.69749444" z3="7.73753978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.13543844" y3="-0.95059159" z3="7.03170142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.20770233" y3="-0.76048057" z3="6.93083895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.84552221" y3="-2.69233169" z3="8.39357881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.77010021" y3="-1.23898796" z3="10.79913767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.73429142" y3="-1.86657444" z3="11.7098545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.50374981" y3="-0.43050764" z3="10.97628836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.13939709" y3="-1.86743163" z3="9.96845829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.60596108" y3="-0.68120817" z3="10.44688266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.29222698" y3="-1.51514882" z3="10.24536968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.04380342" y3="-0.13585036" z3="11.30281754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.58324732" y3="0.22876062" z3="9.22448564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.03029298" y3="-0.22827782" z3="8.4297724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.09469078" y3="1.19340283" z3="9.48561697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.98457301" y3="0.55648923" z3="8.69974448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.97649403" y3="0.48502088" z3="9.42863332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.95987485" y3="1.30083682" z3="7.85984887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7185,-2.6024,11.1961;-2.8247,-2.5947,11.8465;-4.6104,-2.6008,11.8494;-3.7036,-1.6683,10.6066;-3.708,-3.8231,10.2775;-4.6717,-3.8933,9.7398;-3.603,-4.7537,10.8688;-2.5936,-3.7778,9.2391;-2.5676,-4.723,8.6578;-1.6034,-3.677,9.7199;-1.7844,-2.1529,7.6868;-1.2309,-.4376,5.9435;-.2098,-.2654,6.3454;-1.5986,.5551,5.6156;-1.0886,-1.3631,4.7246;-2.0817,-1.5018,4.2535;-.7728,-2.3526,5.099;-.0838,-.8945,3.6676;.0236,-1.679,2.8912;.9149,-.792,4.1383;-.4436,.4238,2.9791;-.4773,1.236,3.7271;-1.4681,.3473,2.5657;.5274,.8077,1.8642;.5508,.0349,1.073;.2516,1.7675,1.3901;1.5566,.9102,2.2555;-.6778,-2.6975,7.7375;-2.1354,-.9506,7.0317;-3.2077,-.7605,6.9308;-2.8455,-2.6923,8.3936;.7701,-1.239,10.7991;.7343,-1.8666,11.7099;1.5037,-.4305,10.9763;1.1394,-1.8674,9.9685;-.606,-.6812,10.4469;-1.2922,-1.5151,10.2454;-1.0438,-.1359,11.3028;-.5832,.2288,9.2245;.0303,-.2283,8.4298;-.0947,1.1934,9.4856;-1.9846,.5565,8.6997;-2.9765,.485,9.4286;-1.9599,1.3008,7.8598;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603849358438</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">0.001998945457 0.000379772602 0.029404948005 0.008695308214</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020264289 -0.000534637 0.000200132 0.000269295 0.000446434 0.000706674 0.000878540 0.001533082 0.001755137 0.002199286 0.003233026 0.003357621 0.004627364 0.004662439 0.005192751 0.007608424 0.008501935 0.008864247 0.010716402 0.010816036 0.011938234 0.015576076 0.018684061 0.019026223 0.023430715 0.023819348 0.025741680 0.027685406 0.032303509 0.033597815 0.033899248 0.037592679 0.039615368 0.042042320 0.044699112 0.045221694 0.050853818 0.051583463 0.052080083 0.052733857 0.055052430 0.055343804 0.058129380 0.059393873 0.062602589 0.064534946 0.066416640 0.067594315 0.070244554 0.075531228 0.076964799 0.080763205 0.081714313 0.085269802 0.087729683 0.091297579 0.098905637 0.101045994 0.102996836 0.106766856 0.113338684 0.114931446 0.118141477 0.127551657 0.132137886 0.142345605 0.146824988 0.147547350 0.152345078 0.153751311 0.155155304 0.158138652 0.171969486 0.173819185 0.175582813 0.192134360 0.193273677 0.203784408 0.205334389 0.207430392 0.217114662 0.224095776 0.238862775 0.252649081 0.256948368 0.296645240 0.318917000 0.358982900 0.365164050 0.413185235 0.430870623 0.498958374 0.544842808 0.563086747 0.613996961 0.637430629 0.650841028 0.683701294 0.748716362 0.758347931 0.772804223 0.787344144 0.789172582 0.792146658 0.793172030 0.796695623 0.817990782 0.821267666 0.826621366 0.833187240 0.839644163 0.843359622 0.859176026 0.865515058 0.892652007 0.896140405 0.902127997 0.907901720 0.921575517 0.924452147 0.931422092 0.946383219 0.959033046 0.989456090 1.459247707 1.554905627</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">96</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.71135788" y3="-2.59944434" z3="11.2031048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.81475492" y3="-2.58933455" z3="11.84961145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.60074693" y3="-2.59747327" z3="11.86000152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.69955294" y3="-1.66643985" z3="10.61172169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.70288835" y3="-3.82223554" z3="10.28687748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.668857" y3="-3.89472859" z3="9.75353256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.59431278" y3="-4.7516165" z3="10.879534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.59246736" y3="-3.7776984" z3="9.24383409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.56747166" y3="-4.72427836" z3="8.66458565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.60048393" y3="-3.67489055" z3="9.7204916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.79061957" y3="-2.157031" z3="7.68364853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.2409029" y3="-0.44249445" z3="5.93904751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.21935061" y3="-0.27425789" z3="6.34094607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.60672987" y3="0.55202047" z3="5.6138816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.10070267" y3="-1.36585827" z3="4.71745808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.09332635" y3="-1.49707692" z3="4.24248864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.79270781" y3="-2.35842165" z3="5.0888838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.09031736" y3="-0.89877559" z3="3.66504646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.0135863" y3="-1.68013954" z3="2.88526762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.90704669" y3="-0.80674006" z3="4.13937924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.43856321" y3="0.42607939" z3="2.98297182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.47605261" y3="1.23118797" z3="3.73800432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.45957426" y3="0.35822271" z3="2.5593514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.54761107" y3="0.81340309" z3="1.88256508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.57669437" y3="0.04880403" z3="1.08431432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.27903108" y3="1.77817711" z3="1.41521091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.57309247" y3="0.90794974" z3="2.28493734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.68361748" y3="-2.70205499" z3="7.7304577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.14430545" y3="-0.95607509" z3="7.02763557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.21726267" y3="-0.76484511" z3="6.9300478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.84884499" y3="-2.69423674" z3="8.39698458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.77175014" y3="-1.23530454" z3="10.78707149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.74090504" y3="-1.86004437" z3="11.69918675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.50978752" y3="-0.42603958" z3="10.95950649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.14169007" y3="-1.86174683" z3="9.95750639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.60477926" y3="-0.68094227" z3="10.43880066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.29241797" y3="-1.51578946" z3="10.23889907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.04213109" y3="-0.13974102" z3="11.29542355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.58893802" y3="0.22952594" z3="9.21727166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.02337759" y3="-0.22546717" z3="8.4206531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.10341425" y3="1.19492083" z3="9.47838486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.99215316" y3="0.55376778" z3="8.69593526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.98181995" y3="0.47913701" z3="9.42673984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.97150884" y3="1.29741373" z3="7.8551705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7114,-2.5994,11.2031;-2.8148,-2.5893,11.8496;-4.6007,-2.5975,11.86;-3.6996,-1.6664,10.6117;-3.7029,-3.8222,10.2869;-4.6689,-3.8947,9.7535;-3.5943,-4.7516,10.8795;-2.5925,-3.7777,9.2438;-2.5675,-4.7243,8.6646;-1.6005,-3.6749,9.7205;-1.7906,-2.157,7.6836;-1.2409,-.4425,5.939;-.2194,-.2743,6.3409;-1.6067,.552,5.6139;-1.1007,-1.3659,4.7175;-2.0933,-1.4971,4.2425;-.7927,-2.3584,5.0889;-.0903,-.8988,3.665;.0136,-1.6801,2.8853;.907,-.8067,4.1394;-.4386,.4261,2.983;-.4761,1.2312,3.738;-1.4596,.3582,2.5594;.5476,.8134,1.8826;.5767,.0488,1.0843;.279,1.7782,1.4152;1.5731,.9079,2.2849;-.6836,-2.7021,7.7305;-2.1443,-.9561,7.0276;-3.2173,-.7648,6.93;-2.8488,-2.6942,8.397;.7718,-1.2353,10.7871;.7409,-1.86,11.6992;1.5098,-.426,10.9595;1.1417,-1.8617,9.9575;-.6048,-.6809,10.4388;-1.2924,-1.5158,10.2389;-1.0421,-.1397,11.2954;-.5889,.2295,9.2173;.0234,-.2255,8.4207;-.1034,1.1949,9.4784;-1.9922,.5538,8.6959;-2.9818,.4791,9.4267;-1.9715,1.2974,7.8552;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603852131800</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">0.002566421614 0.000412445551 0.029000447442 0.008702932547</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020265599 -0.000247552 0.000201402 0.000241367 0.000447785 0.000713982 0.000879248 0.001532740 0.001756449 0.002215248 0.003233141 0.003414450 0.004628412 0.004721021 0.005197636 0.007607719 0.008503541 0.008864366 0.010718123 0.010816668 0.011941794 0.015582127 0.018686272 0.019028277 0.023444042 0.023821383 0.025744600 0.027685404 0.032304474 0.033597933 0.033903322 0.037592822 0.039616445 0.042042694 0.044700403 0.045221732 0.050855226 0.051588154 0.052080268 0.052737951 0.055054299 0.055345660 0.058135727 0.059395342 0.062603570 0.064539002 0.066420596 0.067628619 0.070255433 0.075583995 0.076968636 0.080763081 0.081827933 0.085437084 0.087731751 0.091358677 0.098906423 0.101046289 0.102999724 0.106766656 0.113396736 0.114931753 0.118141432 0.127554222 0.132138125 0.142346345 0.146836294 0.147551822 0.152364031 0.153819544 0.155200204 0.158181887 0.171989430 0.173819583 0.175587037 0.192159483 0.193284854 0.203794077 0.205353218 0.207433520 0.217132782 0.224112192 0.238899292 0.252683182 0.257064899 0.296645604 0.318928480 0.359004580 0.365194016 0.413191775 0.430876070 0.498960095 0.544874370 0.563086385 0.613998362 0.637449902 0.650841352 0.683704402 0.748842267 0.758371048 0.772804279 0.787345496 0.789194208 0.792176653 0.793339822 0.796739621 0.818020895 0.821274839 0.826641019 0.833224224 0.839644809 0.843457766 0.859183131 0.865521053 0.892651943 0.896269834 0.902146252 0.907925118 0.921585116 0.924502703 0.932021138 0.946396705 0.959037030 0.989459172 1.459285635 1.554916636</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">97</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.70751382" y3="-2.59902556" z3="11.2069443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.81034995" y3="-2.58410764" z3="11.85264035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.59596845" y3="-2.59771811" z3="11.86494339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.69931187" y3="-1.66780602" z3="10.61267339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69654184" y3="-3.82468693" z3="10.29467896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.66321071" y3="-3.90241667" z3="9.76337508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.58364078" y3="-4.75158913" z3="10.89043681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.58844467" y3="-3.78049455" z3="9.24940088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.56195636" y3="-4.72902866" z3="8.67369377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.59585763" y3="-3.67297797" z3="9.72368608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.79329346" y3="-2.16206859" z3="7.68354248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.24814936" y3="-0.44987012" z3="5.93564548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.22404218" y3="-0.29075314" z3="6.33445093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.60777215" y3="0.54874522" z3="5.6171246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.11776323" y3="-1.36564738" z3="4.70831332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.11087814" y3="-1.48276681" z3="4.23099579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.82022122" y3="-2.36420696" z3="5.07327176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.09918106" y3="-0.90282032" z3="3.66210604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.00262231" y3="-1.67780994" z3="2.87512747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.89823344" y3="-0.82722335" z3="4.13977546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.42852511" y3="0.43215423" z3="2.99129898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.457638" y3="1.23170212" z3="3.75268316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.44872331" y3="0.38020909" z3="2.56475502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.5626918" y3="0.81864425" z3="1.89533674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.58465384" y3="0.05938099" z3="1.09157297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.30803153" y3="1.79006745" z3="1.43406515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.58765022" y3="0.89852038" z3="2.30179516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.68514429" y3="-2.70385963" z3="7.73069967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.15016816" y3="-0.9631492" z3="7.02539136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.22300224" y3="-0.77489103" z3="6.92749436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.84919317" y3="-2.70100818" z3="8.39875922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.77280611" y3="-1.22980909" z3="10.78007186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.74208555" y3="-1.85456748" z3="11.6924397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.50752954" y3="-0.42092837" z3="10.95171381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.13817827" y3="-1.85984534" z3="9.94863452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.60564456" y3="-0.6742127" z3="10.43454002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.29257424" y3="-1.50921538" z3="10.23961405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.0386964" y3="-0.12705756" z3="11.29195222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.59238091" y3="0.23115459" z3="9.20897207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.01918036" y3="-0.22639774" z3="8.41294462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.10708771" y3="1.19882336" z3="9.4640644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.99752226" y3="0.55032477" z3="8.68992477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.98543713" y3="0.47602555" z3="9.42359411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.98094578" y3="1.29159491" z3="7.84722858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7075,-2.599,11.2069;-2.8103,-2.5841,11.8526;-4.596,-2.5977,11.8649;-3.6993,-1.6678,10.6127;-3.6965,-3.8247,10.2947;-4.6632,-3.9024,9.7634;-3.5836,-4.7516,10.8904;-2.5884,-3.7805,9.2494;-2.562,-4.729,8.6737;-1.5959,-3.673,9.7237;-1.7933,-2.1621,7.6835;-1.2481,-.4499,5.9356;-.224,-.2908,6.3345;-1.6078,.5487,5.6171;-1.1178,-1.3656,4.7083;-2.1109,-1.4828,4.231;-.8202,-2.3642,5.0733;-.0992,-.9028,3.6621;-.0026,-1.6778,2.8751;.8982,-.8272,4.1398;-.4285,.4322,2.9913;-.4576,1.2317,3.7527;-1.4487,.3802,2.5648;.5627,.8186,1.8953;.5847,.0594,1.0916;.308,1.7901,1.4341;1.5877,.8985,2.3018;-.6851,-2.7039,7.7307;-2.1502,-.9631,7.0254;-3.223,-.7749,6.9275;-2.8492,-2.701,8.3988;.7728,-1.2298,10.7801;.7421,-1.8546,11.6924;1.5075,-.4209,10.9517;1.1382,-1.8598,9.9486;-.6056,-.6742,10.4345;-1.2926,-1.5092,10.2396;-1.0387,-.1271,11.292;-.5924,.2312,9.209;.0192,-.2264,8.4129;-.1071,1.1988,9.4641;-1.9975,.5503,8.6899;-2.9854,.476,9.4236;-1.9809,1.2916,7.8472;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603855867094</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">0.002172790427 0.000327371772 0.027148656985 0.008684310510</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020265690 -0.000160718 0.000190830 0.000223573 0.000446034 0.000713600 0.000878528 0.001534165 0.001761603 0.002228900 0.003232724 0.003447174 0.004629046 0.004772896 0.005207113 0.007606838 0.008513580 0.008865376 0.010722073 0.010816465 0.011944640 0.015590826 0.018689243 0.019029490 0.023442704 0.023822627 0.025748914 0.027686094 0.032306692 0.033601117 0.033904718 0.037592876 0.039617036 0.042044789 0.044701981 0.045221731 0.050855843 0.051595085 0.052080024 0.052743583 0.055056764 0.055346160 0.058139493 0.059397148 0.062612336 0.064542290 0.066426632 0.067642542 0.070271973 0.075618302 0.076973057 0.080762699 0.081920086 0.085507598 0.087734279 0.091427392 0.098908480 0.101047184 0.103000944 0.106768599 0.113448371 0.114931825 0.118141335 0.127558963 0.132138310 0.142346563 0.146841869 0.147557915 0.152385986 0.153881788 0.155234533 0.158215346 0.171992093 0.173819498 0.175592636 0.192181114 0.193290888 0.203801991 0.205371070 0.207440124 0.217148272 0.224134519 0.238947318 0.252748988 0.257141539 0.296646894 0.318943856 0.359014060 0.365226494 0.413201110 0.430878067 0.498963700 0.544894589 0.563087598 0.613998448 0.637464996 0.650841970 0.683707333 0.748931605 0.758397571 0.772804724 0.787345428 0.789217374 0.792201887 0.793465129 0.796767138 0.818038596 0.821285176 0.826652180 0.833257559 0.839644822 0.843536634 0.859190232 0.865532395 0.892651841 0.896329186 0.902154173 0.907941664 0.921592144 0.924534485 0.932526568 0.946416493 0.959041380 0.989462029 1.459306974 1.554921086</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">98</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.70422517" y3="-2.59773678" z3="11.20890002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.80667814" y3="-2.57764171" z3="11.85386409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.59225801" y3="-2.59727624" z3="11.86738299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.69966409" y3="-1.66849337" z3="10.61159248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.68980782" y3="-3.82635405" z3="10.30067732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65657907" y3="-3.90896284" z3="9.77033042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.5734809" y3="-4.7508314" z3="10.89947305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.58254889" y3="-3.78175854" z3="9.25444859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.55364713" y3="-4.73174683" z3="8.68099048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.58992687" y3="-3.67067122" z3="9.72795388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.7931609" y3="-2.16707165" z3="7.68186268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.25048144" y3="-0.45724986" z3="5.93243504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.22382969" y3="-0.31024765" z3="6.32939435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.60285372" y3="0.54668728" z3="5.62099052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.13286012" y3="-1.36730288" z3="4.69856418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.12840437" y3="-1.46922296" z3="4.2222806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.84736988" y3="-2.37219341" z3="5.05581616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.11128396" y3="-0.90840922" z3="3.65332549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.02839237" y3="-1.67786449" z3="2.85926916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.88837437" y3="-0.85142561" z3="4.12883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.42295103" y3="0.43836012" z3="2.99675674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.44190324" y3="1.22909942" z3="3.7674004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.44390507" y3="0.40488714" z3="2.56877162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.57621887" y3="0.82254756" z3="1.90701062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.58923211" y3="0.07276296" z3="1.09438749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.33394472" y3="1.80253597" z3="1.45703911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.60196317" y3="0.88417601" z3="2.31482683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.68462388" y3="-2.70904653" z3="7.72635226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.15209248" y3="-0.9696662" z3="7.02247957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.22549701" y3="-0.78041375" z3="6.92693001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.84699257" y3="-2.70465196" z3="8.40184458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.7704959" y3="-1.22219964" z3="10.78117306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.74031482" y3="-1.84536657" z3="11.6945561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.50469943" y3="-0.41008025" z3="10.95267637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.1430686" y3="-1.85001876" z3="9.95336715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.60787516" y3="-0.67308614" z3="10.43050485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.29252965" y3="-1.51094479" z3="10.23468834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.04675265" y3="-0.12883733" z3="11.28482917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.59553369" y3="0.23210085" z3="9.20499555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.01651734" y3="-0.22439388" z3="8.40923675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.11171624" y3="1.19998213" z3="9.46098529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-2.00063484" y3="0.55087215" z3="8.68528631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.9888134" y3="0.47761239" z3="9.41813624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.98391763" y3="1.2889298" z3="7.83975694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7042,-2.5977,11.2089;-2.8067,-2.5776,11.8539;-4.5923,-2.5973,11.8674;-3.6997,-1.6685,10.6116;-3.6898,-3.8264,10.3007;-4.6566,-3.909,9.7703;-3.5735,-4.7508,10.8995;-2.5825,-3.7818,9.2544;-2.5536,-4.7317,8.681;-1.5899,-3.6707,9.728;-1.7932,-2.1671,7.6819;-1.2505,-.4572,5.9324;-.2238,-.3102,6.3294;-1.6029,.5467,5.621;-1.1329,-1.3673,4.6986;-2.1284,-1.4692,4.2223;-.8474,-2.3722,5.0558;-.1113,-.9084,3.6533;-.0284,-1.6779,2.8593;.8884,-.8514,4.1288;-.423,.4384,2.9968;-.4419,1.2291,3.7674;-1.4439,.4049,2.5688;.5762,.8225,1.907;.5892,.0728,1.0944;.3339,1.8025,1.457;1.602,.8842,2.3148;-.6846,-2.709,7.7264;-2.1521,-.9697,7.0225;-3.2255,-.7804,6.9269;-2.847,-2.7047,8.4018;.7705,-1.2222,10.7812;.7403,-1.8454,11.6946;1.5047,-.4101,10.9527;1.1431,-1.85,9.9534;-.6079,-.6731,10.4305;-1.2925,-1.5109,10.2347;-1.0468,-.1288,11.2848;-.5955,.2321,9.205;.0165,-.2244,8.4092;-.1117,1.2,9.461;-2.0006,.5509,8.6853;-2.9888,.4776,9.4181;-1.9839,1.2889,7.8398;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603855639377</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">0.001835184817 0.000273575968 0.027324601501 0.008737779304</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020266872 -0.000105530 0.000103172 0.000121945 0.000329169 0.000448564 0.000799084 0.001459660 0.001760037 0.002156873 0.003230044 0.003295355 0.004578116 0.004784699 0.005076622 0.007603307 0.008498670 0.008844957 0.010725633 0.010808508 0.011945818 0.015229252 0.018695991 0.019032259 0.022900408 0.023824960 0.025743764 0.027682951 0.032298031 0.033604625 0.033904864 0.037588808 0.039608509 0.042046843 0.044703352 0.045219823 0.050855854 0.051593287 0.052070639 0.052742790 0.055057898 0.055347886 0.058139507 0.059393394 0.062627221 0.064544505 0.066429353 0.067640728 0.070283801 0.075627952 0.076975861 0.080762212 0.082001912 0.085541843 0.087712448 0.091451841 0.098911935 0.101046862 0.103002214 0.106771785 0.113485688 0.114931437 0.118140987 0.127564724 0.132137988 0.142344514 0.146829319 0.147545130 0.152405426 0.153928506 0.155224420 0.158230057 0.171954669 0.173815317 0.175597203 0.192186011 0.193272809 0.203772782 0.205386944 0.207412122 0.217169136 0.224150979 0.238916187 0.252674027 0.257163902 0.296635249 0.318937780 0.358971758 0.365217792 0.413207468 0.430868675 0.498967116 0.544905055 0.563083658 0.613994907 0.637364738 0.650842236 0.683705765 0.748973639 0.758349354 0.772803109 0.787345440 0.789238145 0.792215316 0.793550364 0.796782379 0.818043358 0.821294473 0.826658383 0.833159110 0.839644067 0.843453719 0.859154003 0.865518656 0.892651127 0.896317603 0.902122400 0.907897979 0.921570360 0.924454498 0.932871504 0.946412258 0.958962359 0.989448204 1.459300998 1.554943525</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">99</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.70404918" y3="-2.59700236" z3="11.2074035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.80637955" y3="-2.57981306" z3="11.85244685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.59213973" y3="-2.59346478" z3="11.86607955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.69626821" y3="-1.66784241" z3="10.60991988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.6938921" y3="-3.82591715" z3="10.29916509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.66105412" y3="-3.90524448" z3="9.76891513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.58076667" y3="-4.75080611" z3="10.89807649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.58658134" y3="-3.785851" z3="9.25263468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.56136348" y3="-4.73654747" z3="8.68003426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.59332439" y3="-3.67775629" z3="9.72553915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.79040428" y3="-2.17227556" z3="7.68224711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.24311274" y3="-0.46612873" z3="5.9303688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.21375524" y3="-0.3341726" z3="6.32524852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.58456361" y3="0.54401483" z3="5.62714208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.13979187" y3="-1.36708699" z3="4.68901927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.13832902" y3="-1.4564048" z3="4.21690897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.86119607" y3="-2.37748034" z3="5.03663838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.11878403" y3="-0.91047531" z3="3.64227606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.04520772" y3="-1.67455946" z3="2.84235243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.88311099" y3="-0.86499289" z3="4.11380962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.42276156" y3="0.44255003" z3="2.99594175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.43283044" y3="1.22856685" z3="3.77171198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.44521887" y3="0.42008741" z3="2.57216477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.57400894" y3="0.82710823" z3="1.90445624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.57899063" y3="0.0819216" z3="1.08735933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.33744569" y3="1.81136482" z3="1.461516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.60135496" y3="0.87891119" z3="2.30903009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.68206655" y3="-2.71317479" z3="7.73336633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.14726946" y3="-0.97670495" z3="7.01901615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.21970744" y3="-0.7869927" z3="6.92034132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.84708142" y3="-2.70906116" z3="8.39873914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.77529699" y3="-1.20480826" z3="10.8010756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.74338123" y3="-1.82691425" z3="11.71513481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.4947849" y3="-0.38275565" z3="10.97980067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.16362898" y3="-1.83090344" z3="9.97706033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.60756513" y3="-0.67326091" z3="10.43582711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.27919737" y3="-1.52016228" z3="10.23512302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.06023547" y3="-0.12989234" z3="11.28528149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.59318787" y3="0.22778261" z3="9.20741372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.01884461" y3="-0.23276233" z3="8.41308678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.10809402" y3="1.19621769" z3="9.46027073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.99699526" y3="0.54629819" z3="8.68602193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.98613439" y3="0.47318288" z3="9.41716911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.9799011" y3="1.28259586" z3="7.83923863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.704,-2.597,11.2074;-2.8064,-2.5798,11.8524;-4.5921,-2.5935,11.8661;-3.6963,-1.6678,10.6099;-3.6939,-3.8259,10.2992;-4.6611,-3.9052,9.7689;-3.5808,-4.7508,10.8981;-2.5866,-3.7859,9.2526;-2.5614,-4.7365,8.68;-1.5933,-3.6778,9.7255;-1.7904,-2.1723,7.6822;-1.2431,-.4661,5.9304;-.2138,-.3342,6.3252;-1.5846,.544,5.6271;-1.1398,-1.3671,4.689;-2.1383,-1.4564,4.2169;-.8612,-2.3775,5.0366;-.1188,-.9105,3.6423;-.0452,-1.6746,2.8424;.8831,-.865,4.1138;-.4228,.4426,2.9959;-.4328,1.2286,3.7717;-1.4452,.4201,2.5722;.574,.8271,1.9045;.579,.0819,1.0874;.3374,1.8114,1.4615;1.6014,.8789,2.309;-.6821,-2.7132,7.7334;-2.1473,-.9767,7.019;-3.2197,-.787,6.9203;-2.8471,-2.7091,8.3987;.7753,-1.2048,10.8011;.7434,-1.8269,11.7151;1.4948,-.3828,10.9798;1.1636,-1.8309,9.9771;-.6076,-.6733,10.4358;-1.2792,-1.5202,10.2351;-1.0602,-.1299,11.2853;-.5932,.2278,9.2074;.0188,-.2328,8.4131;-.1081,1.1962,9.4603;-1.997,.5463,8.686;-2.9861,.4732,9.4172;-1.9799,1.2826,7.8392;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603857240038</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">0.001274018113 0.000240876045 0.032893842495 0.008710744018</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020267182 -0.000086316 0.000052561 0.000135329 0.000359278 0.000460251 0.000804118 0.001460381 0.001763777 0.002157130 0.003230019 0.003306801 0.004581148 0.004787113 0.005095681 0.007609295 0.008499160 0.008844798 0.010728087 0.010808705 0.011949196 0.015230372 0.018699151 0.019032842 0.022898773 0.023826819 0.025744572 0.027682866 0.032300902 0.033607994 0.033905207 0.037588841 0.039608736 0.042048707 0.044704531 0.045219826 0.050857256 0.051593540 0.052073749 0.052743543 0.055059292 0.055350188 0.058141323 0.059393454 0.062647400 0.064544856 0.066432012 0.067641927 0.070294810 0.075629573 0.076976188 0.080762542 0.082031462 0.085542877 0.087716950 0.091462903 0.098921648 0.101048513 0.103002521 0.106771676 0.113517196 0.114932132 0.118141461 0.127568132 0.132138300 0.142344524 0.146830024 0.147550708 0.152413161 0.153948517 0.155235485 0.158237144 0.171955792 0.173815989 0.175599426 0.192194480 0.193279450 0.203794573 0.205417965 0.207426239 0.217192453 0.224173551 0.238942555 0.252717072 0.257286703 0.296638568 0.318944965 0.358998154 0.365218390 0.413211116 0.430875669 0.498978647 0.544912526 0.563085429 0.614000205 0.637369614 0.650842975 0.683708481 0.748998893 0.758369386 0.772803154 0.787345547 0.789265771 0.792229765 0.793597295 0.796783976 0.818054055 0.821305699 0.826666909 0.833170704 0.839644206 0.843476815 0.859165478 0.865527725 0.892651660 0.896337582 0.902126943 0.907905847 0.921572540 0.924458554 0.933024819 0.946415934 0.958963154 0.989458122 1.459308780 1.554974801</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">100</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.71054616" y3="-2.59521547" z3="11.20239081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.81481891" y3="-2.57897042" z3="11.84980647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.60043236" y3="-2.58922294" z3="11.85823143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.69947752" y3="-1.66675172" z3="10.60395058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69957604" y3="-3.82495233" z3="10.29587909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.66438253" y3="-3.90224732" z3="9.761297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.59166252" y3="-4.74939194" z3="10.89628827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.58737919" y3="-3.78814924" z3="9.25456823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.56174344" y3="-4.73927231" z3="8.68278599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.59627131" y3="-3.68234855" z3="9.73224869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="C" id="a11" x3="-1.78036966" y3="-2.17709082" z3="7.68615466">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.13150455" y3="-1.36805278" z3="4.6874793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.13406956" y3="-1.45176987" z3="4.22286756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.85450723" y3="-2.38137304" z3="5.02686679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.11823762" y3="-0.90860368" z3="3.63432493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.05383871" y3="-1.67036978" z3="2.83109409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.88819076" y3="-0.86685599" z3="4.0967679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.42461587" y3="0.44739572" z3="2.99531852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.41999046" y3="1.23197437" z3="3.77251143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.45325175" y3="0.43001892" z3="2.58572747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.54609679" y3="0.08573353" z3="1.07092164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.32139274" y3="1.81549555" z3="1.45320037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.59218664" y3="0.8730706" z3="2.27905896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.67281351" y3="-2.72011775" z3="7.74285581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.1332981" y3="-0.98264738" z3="7.01936521">
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                        </atom>
                        <atom elementType="H" id="a30" x3="-3.20572634" y3="-0.79114629" z3="6.91654088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.84159375" y3="-2.71107091" z3="8.39921116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.77178572" y3="-1.20116151" z3="10.81255671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.73781897" y3="-1.82453869" z3="11.72570374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.48926778" y3="-0.37698905" z3="10.99495788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.16728514" y3="-1.82354106" z3="9.99102833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61010463" y3="-0.67432468" z3="10.44084348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.27756471" y3="-1.52329281" z3="10.23458152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.06996055" y3="-0.13617372" z3="11.28826529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.5928852" y3="0.23080733" z3="9.21555672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.02400953" y3="-0.22394489" z3="8.42278163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.11234251" y3="1.1996277" z3="9.47458487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.99491474" y3="0.54801792" z3="8.6883524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.98769049" y3="0.47351484" z3="9.41393796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.97542897" y3="1.28098859" z3="7.83882449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7105,-2.5952,11.2024;-2.8148,-2.579,11.8498;-4.6004,-2.5892,11.8582;-3.6995,-1.6668,10.604;-3.6996,-3.825,10.2959;-4.6644,-3.9022,9.7613;-3.5917,-4.7494,10.8963;-2.5874,-3.7881,9.2546;-2.5617,-4.7393,8.6828;-1.5963,-3.6823,9.7322;-1.7804,-2.1771,7.6862;-1.2241,-.4734,5.9346;-.1937,-.3548,6.3305;-1.5559,.542,5.6376;-1.1315,-1.3681,4.6875;-2.1341,-1.4518,4.2229;-.8545,-2.3814,5.0269;-.1182,-.9086,3.6343;-.0538,-1.6704,2.8311;.8882,-.8669,4.0968;-.4246,.4474,2.9953;-.42,1.232,3.7725;-1.4533,.43,2.5857;.5583,.8285,1.89;.5461,.0857,1.0709;.3214,1.8155,1.4532;1.5922,.8731,2.2791;-.6728,-2.7201,7.7429;-2.1333,-.9826,7.0194;-3.2057,-.7911,6.9165;-2.8416,-2.7111,8.3992;.7718,-1.2012,10.8126;.7378,-1.8245,11.7257;1.4893,-.377,10.995;1.1673,-1.8235,9.991;-.6101,-.6743,10.4408;-1.2776,-1.5233,10.2346;-1.07,-.1362,11.2883;-.5929,.2308,9.2156;.024,-.2239,8.4228;-.1123,1.1996,9.4746;-1.9949,.548,8.6884;-2.9877,.4735,9.4139;-1.9754,1.281,7.8388;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603858265104</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">0.001269175168 0.000194502426 0.025169357040 0.008694686715</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020270733 -0.000004747 0.000082452 0.000162959 0.000357616 0.000462362 0.000804187 0.001460424 0.001765018 0.002156680 0.003229235 0.003309183 0.004582813 0.004787380 0.005111208 0.007608557 0.008500371 0.008846364 0.010728317 0.010809658 0.011953750 0.015238174 0.018701354 0.019032308 0.022897406 0.023830311 0.025745448 0.027684049 0.032301372 0.033611066 0.033906136 0.037589123 0.039608966 0.042050842 0.044705677 0.045219833 0.050858689 0.051593718 0.052075717 0.052743650 0.055061409 0.055351564 0.058141924 0.059392977 0.062666345 0.064545057 0.066433415 0.067643418 0.070299668 0.075629857 0.076976569 0.080762913 0.082061095 0.085545649 0.087722145 0.091472106 0.098933678 0.101050293 0.103004102 0.106771921 0.113538139 0.114933123 0.118141610 0.127571770 0.132138420 0.142344561 0.146831118 0.147552274 0.152418923 0.153966626 0.155238053 0.158238866 0.171959878 0.173816357 0.175600900 0.192198675 0.193281153 0.203808998 0.205438288 0.207431313 0.217203028 0.224185847 0.238971122 0.252760834 0.257331592 0.296643409 0.318948728 0.359002726 0.365219343 0.413217208 0.430884523 0.498985958 0.544924590 0.563088052 0.614001426 0.637370021 0.650843290 0.683712525 0.749017671 0.758370546 0.772803192 0.787345764 0.789293282 0.792240883 0.793655268 0.796785873 0.818060189 0.821311136 0.826675086 0.833177411 0.839644447 0.843485070 0.859184435 0.865537310 0.892653951 0.896341243 0.902127597 0.907907339 0.921575200 0.924459444 0.933211702 0.946421708 0.958966456 0.989463391 1.459310313 1.555036849</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">101</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.71821938" y3="-2.59565226" z3="11.19899711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.82555192" y3="-2.57800695" z3="11.85085818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.61139621" y3="-2.59255934" z3="11.85069052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.706199" y3="-1.66648775" z3="10.60168479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.70037782" y3="-3.82440355" z3="10.29084864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.66309039" y3="-3.90383216" z3="9.7526646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.59202249" y3="-4.74932141" z3="10.89053187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.58455151" y3="-3.78343174" z3="9.25354407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.55406218" y3="-4.73374438" z3="8.68073728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.59543179" y3="-3.67527078" z3="9.73498315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.77805872" y3="-2.17098806" z3="7.6866735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.22281569" y3="-0.46499472" z3="5.93646001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.19445849" y3="-0.33429595" z3="6.33334395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.56246665" y3="0.54515145" z3="5.63236205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.11928506" y3="-1.36680977" z3="4.6959697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.11982811" y3="-1.4643408" z3="4.2305551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.8319982" y3="-2.37418547" z3="5.04416958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.10958812" y3="-0.90465996" z3="3.64070686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.03382852" y3="-1.67217125" z3="2.84452979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.89496074" y3="-0.84598474" z3="4.10457876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.4327278" y3="0.44109786" z3="2.98868309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.43917282" y3="1.2326151" z3="3.7583865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.4602483" y3="0.40665763" z3="2.57884158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.54605456" y3="0.82533433" z3="1.88080088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.5443703" y3="0.07527252" z3="1.06857568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.29622338" y3="1.80490868" z3="1.43486227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.57861821" y3="0.88702059" z3="2.269843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.67083788" y3="-2.71423854" z3="7.74215905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.13057809" y3="-0.974608" z3="7.02258778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.20265863" y3="-0.78381238" z3="6.91980764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.83896317" y3="-2.70612406" z3="8.39856838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.76788329" y3="-1.21567324" z3="10.81266286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.73037694" y3="-1.83849991" z3="11.72591641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.49308362" y3="-0.39893926" z3="10.99323152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.15343651" y3="-1.84262432" z3="9.98904461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.60998521" y3="-0.67493407" z3="10.44526947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.28658464" y3="-1.51683307" z3="10.24124201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.06131443" y3="-0.13150717" z3="11.29450933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.58759651" y3="0.22908649" z3="9.21914497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.02809588" y3="-0.22981338" z3="8.42716264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.1030833" y3="1.19621374" z3="9.47735712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.98798048" y3="0.55036191" z3="8.6902723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.98129885" y3="0.47856725" z3="9.41561862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.96520489" y3="1.2858482" z3="7.84293565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7182,-2.5957,11.199;-2.8256,-2.578,11.8509;-4.6114,-2.5926,11.8507;-3.7062,-1.6665,10.6017;-3.7004,-3.8244,10.2908;-4.6631,-3.9038,9.7527;-3.592,-4.7493,10.8905;-2.5846,-3.7834,9.2535;-2.5541,-4.7337,8.6807;-1.5954,-3.6753,9.735;-1.7781,-2.171,7.6867;-1.2228,-.465,5.9365;-.1945,-.3343,6.3333;-1.5625,.5452,5.6324;-1.1193,-1.3668,4.696;-2.1198,-1.4643,4.2306;-.832,-2.3742,5.0442;-.1096,-.9047,3.6407;-.0338,-1.6722,2.8445;.895,-.846,4.1046;-.4327,.4411,2.9887;-.4392,1.2326,3.7584;-1.4602,.4067,2.5788;.5461,.8253,1.8808;.5444,.0753,1.0686;.2962,1.8049,1.4349;1.5786,.887,2.2698;-.6708,-2.7142,7.7422;-2.1306,-.9746,7.0226;-3.2027,-.7838,6.9198;-2.839,-2.7061,8.3986;.7679,-1.2157,10.8127;.7304,-1.8385,11.7259;1.4931,-.3989,10.9932;1.1534,-1.8426,9.989;-.61,-.6749,10.4453;-1.2866,-1.5168,10.2412;-1.0613,-.1315,11.2945;-.5876,.2291,9.2191;.0281,-.2298,8.4272;-.1031,1.1962,9.4774;-1.988,.5504,8.6903;-2.9813,.4786,9.4156;-1.9652,1.2858,7.8429;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603861136446</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">0.000486051348 0.000123763176 0.026803308780 0.008734693953</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020272293 0.000020142 0.000087880 0.000143447 0.000365963 0.000463377 0.000806863 0.001459907 0.001766116 0.002156479 0.003228552 0.003310167 0.004583597 0.004787412 0.005114608 0.007609032 0.008500090 0.008847174 0.010728774 0.010811193 0.011956606 0.015236538 0.018702523 0.019031615 0.022896808 0.023830738 0.025745362 0.027684490 0.032301424 0.033612380 0.033906176 0.037589314 0.039609075 0.042051715 0.044705842 0.045219807 0.050858445 0.051594844 0.052076178 0.052743290 0.055060724 0.055349278 0.058139437 0.059391549 0.062669476 0.064544176 0.066432420 0.067642694 0.070288766 0.075627380 0.076976494 0.080762899 0.082073713 0.085545212 0.087723314 0.091465087 0.098938353 0.101051075 0.103003852 0.106772435 0.113542364 0.114933422 0.118141545 0.127572816 0.132138244 0.142345188 0.146830721 0.147552303 0.152419378 0.153967092 0.155238211 0.158238602 0.171964697 0.173816385 0.175600053 0.192197561 0.193280563 0.203809194 0.205438212 0.207419170 0.217186853 0.224181247 0.238952940 0.252753064 0.257301692 0.296639931 0.318947634 0.359001647 0.365219396 0.413218235 0.430885278 0.498984152 0.544927178 0.563087227 0.614001925 0.637369773 0.650843082 0.683711565 0.749019198 0.758369838 0.772803329 0.787345789 0.789301521 0.792239205 0.793663776 0.796783831 0.818061039 0.821309900 0.826673883 0.833173755 0.839644785 0.843486153 0.859201591 0.865538703 0.892654955 0.896340106 0.902128631 0.907906573 0.921574834 0.924463344 0.933237163 0.946429617 0.958966963 0.989474572 1.459310254 1.555039617</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">102</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.71411368" y3="-2.59518999" z3="11.20047382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.81957509" y3="-2.57871398" z3="11.84950407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.60512592" y3="-2.59208307" z3="11.85472232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.70352997" y3="-1.66550166" z3="10.60396211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69938986" y3="-3.82299977" z3="10.29132109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.66375728" y3="-3.9018396" z3="9.75613962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.58903577" y3="-4.74846354" z3="10.88969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.58684697" y3="-3.78074427" z3="9.25062972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.55837289" y3="-4.72993612" z3="8.67586998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.59627053" y3="-3.67363544" z3="9.72916756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.78478788" y3="-2.16582393" z3="7.68439737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.23400631" y3="-0.45565086" z3="5.93596361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.20793976" y3="-0.30749264" z3="6.33422925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.58647395" y3="0.54782486" z3="5.62310453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.11451648" y3="-1.36661146" z3="4.70315125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.11183645" y3="-1.47879374" z3="4.23283268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.81774111" y3="-2.36818333" z3="5.06033061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.10324263" y3="-0.90096436" z3="3.65096617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.01150977" y3="-1.67561419" z3="2.86260231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.89743458" y3="-0.824934" z3="4.12196327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.43813543" y3="0.43481727" z3="2.98397502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.46555901" y3="1.23334278" z3="3.74685951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.46052692" y3="0.38145252" z3="2.56151158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.54833394" y3="0.82344134" z3="1.88466455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.56947341" y3="0.06437666" z3="1.08032655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.28816554" y3="1.79441162" z3="1.42517716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.5750849" y3="0.90655983" z3="2.28680844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.6778852" y3="-2.71024109" z3="7.73443449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.13822418" y3="-0.96722719" z3="7.02437269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.21092561" y3="-0.77541015" z3="6.926361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.84358722" y3="-2.70154376" z3="8.39842639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.76785911" y3="-1.2259442" z3="10.80676585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.72887944" y3="-1.84850543" z3="11.72034945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.49848357" y3="-0.41262323" z3="10.98538178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.1496935" y3="-1.85471372" z3="9.9832717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.60815521" y3="-0.6784061" z3="10.44192043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.28972132" y3="-1.51737346" z3="10.24110592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.05510623" y3="-0.13199577" z3="11.29139448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.58455446" y3="0.2244319" z3="9.21487926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.02840437" y3="-0.23717552" z3="8.42277881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.09606077" y3="1.18984279" z3="9.47146064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.98546359" y3="0.55087913" z3="8.68862015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.97758669" y3="0.48302156" z3="9.41689542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.96061002" y3="1.28932064" z3="7.84361023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7141,-2.5952,11.2005;-2.8196,-2.5787,11.8495;-4.6051,-2.5921,11.8547;-3.7035,-1.6655,10.604;-3.6994,-3.823,10.2913;-4.6638,-3.9018,9.7561;-3.589,-4.7485,10.8897;-2.5868,-3.7807,9.2506;-2.5584,-4.7299,8.6759;-1.5963,-3.6736,9.7292;-1.7848,-2.1658,7.6844;-1.234,-.4557,5.936;-.2079,-.3075,6.3342;-1.5865,.5478,5.6231;-1.1145,-1.3666,4.7032;-2.1118,-1.4788,4.2328;-.8177,-2.3682,5.0603;-.1032,-.901,3.651;-.0115,-1.6756,2.8626;.8974,-.8249,4.122;-.4381,.4348,2.984;-.4656,1.2333,3.7469;-1.4605,.3815,2.5615;.5483,.8234,1.8847;.5695,.0644,1.0803;.2882,1.7944,1.4252;1.5751,.9066,2.2868;-.6779,-2.7102,7.7344;-2.1382,-.9672,7.0244;-3.2109,-.7754,6.9264;-2.8436,-2.7015,8.3984;.7679,-1.2259,10.8068;.7289,-1.8485,11.7203;1.4985,-.4126,10.9854;1.1497,-1.8547,9.9833;-.6082,-.6784,10.4419;-1.2897,-1.5174,10.2411;-1.0551,-.132,11.2914;-.5846,.2244,9.2149;.0284,-.2372,8.4228;-.0961,1.1898,9.4715;-1.9855,.5509,8.6886;-2.9776,.483,9.4169;-1.9606,1.2893,7.8436;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603861159323</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">0.000846003490 0.000179659789 0.026747795211 0.008739562962</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020273956 -0.000009580 0.000081368 0.000153380 0.000380209 0.000462670 0.000815757 0.001459215 0.001767006 0.002158493 0.003228748 0.003310148 0.004584319 0.004790187 0.005120882 0.007609998 0.008500065 0.008848305 0.010737851 0.010815451 0.011959932 0.015239383 0.018703707 0.019031818 0.022896732 0.023833238 0.025745292 0.027684760 0.032301319 0.033613595 0.033906299 0.037589507 0.039609388 0.042052533 0.044706134 0.045219809 0.050857365 0.051597526 0.052076345 0.052742947 0.055059679 0.055348025 0.058138158 0.059391257 0.062675158 0.064543672 0.066430746 0.067643345 0.070277054 0.075625819 0.076977135 0.080763195 0.082092746 0.085545359 0.087727912 0.091453686 0.098943565 0.101051231 0.103004043 0.106774228 0.113548866 0.114934062 0.118141546 0.127574978 0.132138146 0.142348053 0.146831921 0.147553015 0.152417734 0.153970295 0.155238025 0.158238809 0.171976823 0.173816177 0.175599524 0.192196109 0.193280299 0.203809994 0.205438411 0.207408945 0.217173653 0.224173012 0.238931008 0.252725793 0.257278531 0.296636565 0.318947273 0.359001441 0.365221174 0.413219357 0.430885754 0.498979212 0.544934474 0.563084774 0.614003249 0.637371710 0.650845664 0.683709164 0.749021057 0.758369477 0.772804359 0.787345783 0.789317136 0.792236820 0.793685961 0.796782188 0.818065709 0.821305283 0.826672153 0.833174222 0.839645884 0.843486750 0.859228498 0.865542688 0.892655687 0.896338717 0.902128555 0.907905800 0.921574798 0.924466813 0.933288026 0.946432393 0.958965098 0.989485051 1.459311589 1.555045697</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">103</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.708813" y3="-2.597985" z3="11.20240891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.81212177" y3="-2.58915627" z3="11.84913189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.59807797" y3="-2.59384323" z3="11.85954582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.6953755" y3="-1.66544721" z3="10.61036574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.70343179" y3="-3.82144184" z3="10.28680029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.67044834" y3="-3.89313105" z3="9.75513481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.59501725" y3="-4.75046253" z3="10.88006223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.59511663" y3="-3.77949398" z3="9.24149627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.57321344" y3="-4.72653486" z3="8.66286866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.60177446" y3="-3.67817721" z3="9.71581583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.79298907" y3="-2.15955789" z3="7.68057863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.2423561" y3="-0.44474611" z3="5.93668738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.21942307" y3="-0.28074485" z3="6.33733297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.60506398" y3="0.55185439" z3="5.61473778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.10683679" y3="-1.36489148" z3="4.71241131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.09989361" y3="-1.49068005" z3="4.23750781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.80232913" y3="-2.35975283" z3="5.08130014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.09474091" y3="-0.89898915" z3="3.661301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.01072675" y3="-1.68008775" z3="2.88148869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.90185861" y3="-0.80677229" z3="4.13762608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.44204788" y3="0.42576841" z3="2.97843993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.48530763" y3="1.23053259" z3="3.73368661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.46043469" y3="0.35596998" z3="2.54924856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.54834511" y3="0.81713031" z3="1.88331472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.58615974" y3="0.05089931" z3="1.08666454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.27820172" y3="1.77980053" z3="1.41231006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.5706809" y3="0.91756189" z3="2.29219152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.6866793" y3="-2.70578187" z3="7.7264678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.1456316" y3="-0.95783139" z3="7.02552208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.21781407" y3="-0.76460532" z3="6.92927653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.85123525" y3="-2.69623326" z3="8.3944126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.774495" y3="-1.2267017" z3="10.80376451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.73852436" y3="-1.85152738" z3="11.71581793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.50076775" y3="-0.41064579" z3="10.98420578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.15816211" y3="-1.85247524" z3="9.97807956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.60386135" y3="-0.68362711" z3="10.44066775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.28235907" y3="-1.52461018" z3="10.23766111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.05251426" y3="-0.14050852" z3="11.29154664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.58321364" y3="0.2219247" z3="9.21568833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.02581955" y3="-0.24022492" z3="8.42015077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.09139856" y3="1.18588364" z3="9.47236516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.9853252" y3="0.55198621" z3="8.69535739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.97477931" y3="0.48231454" z3="9.42696548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.96247874" y3="1.29442907" z3="7.85396526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7088,-2.598,11.2024;-2.8121,-2.5892,11.8491;-4.5981,-2.5938,11.8595;-3.6954,-1.6654,10.6104;-3.7034,-3.8214,10.2868;-4.6704,-3.8931,9.7551;-3.595,-4.7505,10.8801;-2.5951,-3.7795,9.2415;-2.5732,-4.7265,8.6629;-1.6018,-3.6782,9.7158;-1.793,-2.1596,7.6806;-1.2424,-.4447,5.9367;-.2194,-.2807,6.3373;-1.6051,.5519,5.6147;-1.1068,-1.3649,4.7124;-2.0999,-1.4907,4.2375;-.8023,-2.3598,5.0813;-.0947,-.899,3.6613;.0107,-1.6801,2.8815;.9019,-.8068,4.1376;-.442,.4258,2.9784;-.4853,1.2305,3.7337;-1.4604,.356,2.5492;.5483,.8171,1.8833;.5862,.0509,1.0867;.2782,1.7798,1.4123;1.5707,.9176,2.2922;-.6867,-2.7058,7.7265;-2.1456,-.9578,7.0255;-3.2178,-.7646,6.9293;-2.8512,-2.6962,8.3944;.7745,-1.2267,10.8038;.7385,-1.8515,11.7158;1.5008,-.4106,10.9842;1.1582,-1.8525,9.9781;-.6039,-.6836,10.4407;-1.2824,-1.5246,10.2377;-1.0525,-.1405,11.2915;-.5832,.2219,9.2157;.0258,-.2402,8.4202;-.0914,1.1859,9.4724;-1.9853,.552,8.6954;-2.9748,.4823,9.427;-1.9625,1.2944,7.854;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603860463341</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">0.000554372635 0.000129878704 0.026868212433 0.008831266774</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020272331 -0.000030491 0.000064204 0.000145003 0.000351117 0.000452015 0.000823850 0.001455863 0.001767707 0.002160186 0.003240392 0.003315185 0.004578986 0.004793013 0.005128402 0.007613111 0.008501456 0.008849828 0.010752229 0.010816301 0.011966326 0.015145274 0.018706610 0.019032434 0.022812653 0.023831791 0.025745647 0.027686876 0.032302569 0.033614403 0.033906730 0.037589585 0.039609719 0.042053688 0.044707988 0.045219806 0.050855778 0.051595317 0.052077972 0.052741733 0.055058764 0.055348670 0.058137776 0.059391065 0.062683510 0.064543171 0.066429499 0.067648605 0.070268945 0.075617114 0.076980851 0.080762189 0.082130189 0.085549423 0.087735301 0.091447434 0.098945916 0.101050077 0.103004993 0.106778822 0.113576385 0.114934897 0.118141543 0.127576934 0.132137861 0.142348510 0.146825682 0.147556262 0.152419727 0.153988862 0.155251204 0.158238465 0.171990099 0.173816281 0.175598672 0.192186944 0.193281612 0.203811899 0.205449575 0.207403164 0.217175350 0.224128596 0.238904596 0.252641554 0.257291030 0.296640001 0.318954203 0.359001059 0.365218749 0.413222098 0.430885077 0.498972447 0.544942866 0.563081943 0.613999018 0.637374923 0.650838493 0.683717585 0.749028452 0.758369343 0.772805641 0.787345698 0.789327622 0.792239239 0.793729142 0.796782885 0.818068308 0.821275650 0.826676149 0.833163976 0.839646471 0.843496969 0.859223935 0.865543847 0.892655801 0.896365069 0.902128525 0.907905367 0.921576295 0.924475812 0.933329270 0.946429725 0.958963980 0.989498898 1.459316694 1.555043445</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">104</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.70532017" y3="-2.59737273" z3="11.20262649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.80629778" y3="-2.58999177" z3="11.84581343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.59208786" y3="-2.59071131" z3="11.86290006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.69211661" y3="-1.66526593" z3="10.60981355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.70545804" y3="-3.8215888" z3="10.28823256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.67372328" y3="-3.89080295" z3="9.75858991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.59868226" y3="-4.750418" z3="10.88215158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.5988568" y3="-3.78388559" z3="9.24085334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.581371" y3="-4.73151418" z3="8.66278007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.60433961" y3="-3.68596736" z3="9.71332098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.79205416" y3="-2.16570625" z3="7.6800523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.23671349" y3="-0.45413996" z3="5.93491554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.10318822" y3="-0.90102653" z3="3.65107564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.89592739" y3="-0.82223888" z3="4.12376079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.43892733" y3="0.43175625" z3="2.97951703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.47142038" y3="1.23117775" z3="3.74032856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.57896041" y3="0.05966215" z3="1.08220246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.28866622" y3="1.78845862" z3="1.41891186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.57496072" y3="0.90972322" z3="2.28905481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.68622641" y3="-2.71252761" z3="7.72949922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.14280556" y3="-0.9660849" z3="7.02149337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.2147686" y3="-0.77004839" z3="6.92501802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.85226925" y3="-2.70027692" z3="8.39348476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.77733152" y3="-1.20976792" z3="10.81961845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.73993681" y3="-1.83530641" z3="11.73115348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.49149302" y3="-0.38377758" z3="11.00813651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.17997949" y3="-1.82972305" z3="9.99892714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.60437455" y3="-0.68534056" z3="10.44186444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.26953168" y3="-1.53575085" z3="10.23260974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.06870302" y3="-0.14724072" z3="11.28746678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.58336653" y3="0.21966309" z3="9.21674663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.02644192" y3="-0.24162433" z3="8.42182553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.09270764" y3="1.18383363" z3="9.47400839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.98462068" y3="0.55014355" z3="8.69529559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.97532187" y3="0.48053096" z3="9.42458863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.96121699" y3="1.28920981" z3="7.85105539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7053,-2.5974,11.2026;-2.8063,-2.59,11.8458;-4.5921,-2.5907,11.8629;-3.6921,-1.6653,10.6098;-3.7055,-3.8216,10.2882;-4.6737,-3.8908,9.7586;-3.5987,-4.7504,10.8822;-2.5989,-3.7839,9.2409;-2.5814,-4.7315,8.6628;-1.6043,-3.686,9.7133;-1.7921,-2.1657,7.6801;-1.2367,-.4541,5.9349;-.2113,-.3069,6.3344;-1.5879,.5494,5.6219;-1.116,-1.3651,4.7024;-2.1125,-1.4763,4.2309;-.8212,-2.3666,5.0609;-.1032,-.901,3.6511;-.0085,-1.6771,2.8652;.8959,-.8222,4.1238;-.4389,.4318,2.9795;-.4714,1.2312,3.7403;-1.4591,.3749,2.5537;.5509,.8209,1.8832;.579,.0597,1.0822;.2887,1.7885,1.4189;1.575,.9097,2.2891;-.6862,-2.7125,7.7295;-2.1428,-.9661,7.0215;-3.2148,-.77,6.925;-2.8523,-2.7003,8.3935;.7773,-1.2098,10.8196;.7399,-1.8353,11.7312;1.4915,-.3838,11.0081;1.18,-1.8297,9.9989;-.6044,-.6853,10.4419;-1.2695,-1.5358,10.2326;-1.0687,-.1472,11.2875;-.5834,.2197,9.2167;.0264,-.2416,8.4218;-.0927,1.1838,9.474;-1.9846,.5501,8.6953;-2.9753,.4805,9.4246;-1.9612,1.2892,7.8511;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603859505781</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">0.000802424377 0.000168021332 0.031143978019 0.008735365076</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020273888 0.000057818 0.000082583 0.000164095 0.000349249 0.000467751 0.000823079 0.001456774 0.001768276 0.002159665 0.003240332 0.003318014 0.004579125 0.004792941 0.005130770 0.007617607 0.008506077 0.008849460 0.010753038 0.010816590 0.011965977 0.015143334 0.018705787 0.019032938 0.022813943 0.023831512 0.025746487 0.027687987 0.032302873 0.033615531 0.033906909 0.037589650 0.039609745 0.042054108 0.044708184 0.045219836 0.050856999 0.051595835 0.052078998 0.052742033 0.055062391 0.055351383 0.058139741 0.059392372 0.062687122 0.064546927 0.066431012 0.067651618 0.070282473 0.075620158 0.076981185 0.080762414 0.082133066 0.085556464 0.087737088 0.091461254 0.098947071 0.101050387 0.103005381 0.106778815 0.113577687 0.114934917 0.118142590 0.127576975 0.132138126 0.142349297 0.146826072 0.147558337 0.152421169 0.153991336 0.155259356 0.158238893 0.171997941 0.173816415 0.175601965 0.192187858 0.193284304 0.203816542 0.205452524 0.207424126 0.217197861 0.224151446 0.238960921 0.252732243 0.257343713 0.296646587 0.318957329 0.359015122 0.365228648 0.413224109 0.430885568 0.498976605 0.544954809 0.563085608 0.614000088 0.637379008 0.650842638 0.683725421 0.749036861 0.758371625 0.772805724 0.787345791 0.789330188 0.792256312 0.793749216 0.796784952 0.818071722 0.821289385 0.826682941 0.833214835 0.839646494 0.843498791 0.859230556 0.865545299 0.892655997 0.896400889 0.902128847 0.907909757 0.921576837 0.924478687 0.933377286 0.946435605 0.958967840 0.989503579 1.459316824 1.555043905</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">105</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.71413084" y3="-2.59692942" z3="11.20095549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.81998304" y3="-2.5810698" z3="11.85082706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.60578236" y3="-2.59456014" z3="11.85467767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.7030342" y3="-1.66668125" z3="10.60532743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69906243" y3="-3.82388893" z3="10.29035742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.66338246" y3="-3.90226401" z3="9.75488944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.58880508" y3="-4.7499931" z3="10.88780665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.58639285" y3="-3.7806949" z3="9.24980043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.55764299" y3="-4.72959315" z3="8.67459297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.59578007" y3="-3.67351669" z3="9.72840536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.78479432" y3="-2.16489319" z3="7.68437095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.2339584" y3="-0.45501049" z3="5.93626807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.20802145" y3="-0.3076218" z3="6.33444529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.58552222" y3="0.54842976" z3="5.62347378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.11516019" y3="-1.36600002" z3="4.70367856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.11212944" y3="-1.47657936" z3="4.23332916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.82017907" y3="-2.36759975" z3="5.06153409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.10353109" y3="-0.90245027" z3="3.65099307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.01442533" y3="-1.67608046" z3="2.86196242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.8973049" y3="-0.82952804" z3="4.12115621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.43603141" y3="0.43439989" z3="2.98540888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.4592681" y3="1.23167231" z3="3.74901811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.45916654" y3="0.38495357" z3="2.56563664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.54941963" y3="0.82144306" z3="1.88447225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.56573678" y3="0.0642969" z3="1.07890975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.29168767" y3="1.79386069" z3="1.427393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.57713324" y3="0.89964381" z3="2.28374234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.677605" y3="-2.70874905" z3="7.73458459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.13859286" y3="-0.96630907" z3="7.02448864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.21105222" y3="-0.77523675" z3="6.92538979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.84344958" y3="-2.70131409" z3="8.39807435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.76865697" y3="-1.22451013" z3="10.80446678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.7314659" y3="-1.84764567" z3="11.71763687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.49837117" y3="-0.41086672" z3="10.9826245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.14883551" y3="-1.85290015" z3="9.9794234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.60817405" y3="-0.67738088" z3="10.44202381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.28950608" y3="-1.51636888" z3="10.24082176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.05427768" y3="-0.13190195" z3="11.2927211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.58610126" y3="0.22659035" z3="9.21578289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.02665453" y3="-0.23428297" z3="8.42267668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.0981554" y3="1.19232051" z3="9.47267954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.98740161" y3="0.55178426" z3="8.69053015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.97888845" y3="0.48191961" z3="9.41915303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.96424002" y3="1.29049369" z3="7.84586249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7141,-2.5969,11.201;-2.82,-2.5811,11.8508;-4.6058,-2.5946,11.8547;-3.703,-1.6667,10.6053;-3.6991,-3.8239,10.2904;-4.6634,-3.9023,9.7549;-3.5888,-4.75,10.8878;-2.5864,-3.7807,9.2498;-2.5576,-4.7296,8.6746;-1.5958,-3.6735,9.7284;-1.7848,-2.1649,7.6844;-1.234,-.455,5.9363;-.208,-.3076,6.3344;-1.5855,.5484,5.6235;-1.1152,-1.366,4.7037;-2.1121,-1.4766,4.2333;-.8202,-2.3676,5.0615;-.1035,-.9025,3.651;-.0144,-1.6761,2.862;.8973,-.8295,4.1212;-.436,.4344,2.9854;-.4593,1.2317,3.749;-1.4592,.385,2.5656;.5494,.8214,1.8845;.5657,.0643,1.0789;.2917,1.7939,1.4274;1.5771,.8996,2.2837;-.6776,-2.7087,7.7346;-2.1386,-.9663,7.0245;-3.2111,-.7752,6.9254;-2.8434,-2.7013,8.3981;.7687,-1.2245,10.8045;.7315,-1.8476,11.7176;1.4984,-.4109,10.9826;1.1488,-1.8529,9.9794;-.6082,-.6774,10.442;-1.2895,-1.5164,10.2408;-1.0543,-.1319,11.2927;-.5861,.2266,9.2158;.0267,-.2343,8.4227;-.0982,1.1923,9.4727;-1.9874,.5518,8.6905;-2.9789,.4819,9.4192;-1.9642,1.2905,7.8459;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603862542943</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">0.000254867345 0.000068152571 0.032521633209 0.008715253492</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001765624387 0.001177082924</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020278211 -0.000334967 0.000031354 0.000169895 0.000233115 0.000393113 0.000782327 0.001459080 0.001775333 0.002143254 0.003240825 0.003320088 0.004579843 0.004795701 0.005163639 0.007614688 0.008502136 0.008868946 0.010780049 0.010852964 0.011974927 0.015111863 0.018710577 0.019032337 0.022858005 0.023848646 0.025752871 0.027691608 0.032304465 0.033612627 0.033911774 0.037589290 0.039608187 0.042058029 0.044711331 0.045219874 0.050858941 0.051585758 0.052079494 0.052742240 0.055063117 0.055349058 0.058137950 0.059390534 0.062717769 0.064561772 0.066431552 0.067655501 0.070284995 0.075650505 0.076994150 0.080761233 0.082192986 0.085553511 0.087804452 0.091461943 0.098978988 0.101051460 0.103007642 0.106791873 0.113631017 0.114937886 0.118142284 0.127586540 0.132138640 0.142380402 0.146823872 0.147570190 0.152430031 0.154023289 0.155279100 0.158246799 0.172172628 0.173816382 0.175600938 0.192193729 0.193283831 0.203825657 0.205457748 0.207440033 0.217209514 0.224245866 0.239019815 0.252971383 0.257358616 0.296639304 0.318955994 0.359013440 0.365224377 0.413232246 0.430882180 0.498990566 0.544978889 0.563096596 0.614007897 0.637387235 0.650846052 0.683726734 0.749039244 0.758372318 0.772816375 0.787346205 0.789379267 0.792250638 0.793887113 0.796781453 0.818082530 0.821426625 0.826679622 0.833287042 0.839651625 0.843511213 0.859368847 0.865553484 0.892660410 0.896407084 0.902132387 0.907914795 0.921575688 0.924563877 0.933485492 0.946456129 0.958968430 0.989582589 1.459333585 1.555046048</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">106</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.70926692" y3="-2.60433476" z3="11.20352863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.81217436" y3="-2.59060764" z3="11.84900052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.59775489" y3="-2.60346693" z3="11.86114689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.70084482" y3="-1.67234122" z3="10.61050059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.6978704" y3="-3.82864267" z3="10.28969351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.66347246" y3="-3.90441502" z3="9.75622884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.58716817" y3="-4.75656363" z3="10.88419198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.58730272" y3="-3.78326599" z3="9.24697068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.56016609" y3="-4.73067563" z3="8.66905823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.59573019" y3="-3.67797614" z3="9.72392867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.78728277" y3="-2.16352224" z3="7.68467318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.23780724" y3="-0.45455816" z3="5.93637134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.21055556" y3="-0.31228238" z3="6.33323147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.58596798" y3="0.55097861" z3="5.62532311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.12557647" y3="-1.36420116" z3="4.70225228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.12394126" y3="-1.46704924" z3="4.23125596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.83791917" y3="-2.36896295" z3="5.05880036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.10920578" y3="-0.90743076" z3="3.65117694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.03216345" y3="-1.67773062" z3="2.85687959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.89391951" y3="-0.85107518" z3="4.11973514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.42293385" y3="0.43829008" z3="2.99529399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.42674647" y3="1.23318763" z3="3.7628471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.45040976" y3="0.40792102" z3="2.58256495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.56020667" y3="0.81263035" z3="1.8880017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.55567962" y3="0.05901808" z3="1.07800561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.31825814" y3="1.7925083" z3="1.43811483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.59280302" y3="0.86898041" z3="2.28005153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.67947936" y3="-2.70634318" z3="7.7342792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.14240489" y3="-0.96583764" z3="7.02460218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.2154989" y3="-0.77514836" z3="6.92599194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.8452404" y3="-2.70139544" z3="8.39864365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.77372809" y3="-1.21370235" z3="10.79531118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.74280262" y3="-1.84168319" z3="11.7055645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.49887041" y3="-0.39593975" z3="10.97577618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.15699713" y3="-1.83486663" z3="9.96724743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.60752135" y3="-0.67472851" z3="10.43814561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.28226544" y3="-1.51788042" z3="10.23390299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.05584774" y3="-0.13688369" z3="11.29237253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.59396584" y3="0.23567058" z3="9.21654176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.02105821" y3="-0.21522589" z3="8.42025808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.11306419" y3="1.2033485" z3="9.47818706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.99754257" y3="0.55447484" z3="8.69425172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.98809854" y3="0.47824227" z3="9.42340638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.9794952" y3="1.29287401" z3="7.84906282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7093,-2.6043,11.2035;-2.8122,-2.5906,11.849;-4.5978,-2.6035,11.8611;-3.7008,-1.6723,10.6105;-3.6979,-3.8286,10.2897;-4.6635,-3.9044,9.7562;-3.5872,-4.7566,10.8842;-2.5873,-3.7833,9.247;-2.5602,-4.7307,8.6691;-1.5957,-3.678,9.7239;-1.7873,-2.1635,7.6847;-1.2378,-.4546,5.9364;-.2106,-.3123,6.3332;-1.586,.551,5.6253;-1.1256,-1.3642,4.7023;-2.1239,-1.467,4.2313;-.8379,-2.369,5.0588;-.1092,-.9074,3.6512;-.0322,-1.6777,2.8569;.8939,-.8511,4.1197;-.4229,.4383,2.9953;-.4267,1.2332,3.7628;-1.4504,.4079,2.5826;.5602,.8126,1.888;.5557,.059,1.078;.3183,1.7925,1.4381;1.5928,.869,2.2801;-.6795,-2.7063,7.7343;-2.1424,-.9658,7.0246;-3.2155,-.7751,6.926;-2.8452,-2.7014,8.3986;.7737,-1.2137,10.7953;.7428,-1.8417,11.7056;1.4989,-.3959,10.9758;1.157,-1.8349,9.9672;-.6075,-.6747,10.4381;-1.2823,-1.5179,10.2339;-1.0558,-.1369,11.2924;-.594,.2357,9.2165;.0211,-.2152,8.4203;-.1131,1.2033,9.4782;-1.9975,.5545,8.6943;-2.9881,.4782,9.4234;-1.9795,1.2929,7.8491;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603856874674</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">0.001063410872 0.000293321852 0.025829411403 0.008785733213</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020277542 -0.000037429 0.000024927 0.000153204 0.000345073 0.000387886 0.000785286 0.001450634 0.001773834 0.002142468 0.003241490 0.003314630 0.004580330 0.004798146 0.005164238 0.007613761 0.008501758 0.008867745 0.010781331 0.010877832 0.011975170 0.015098206 0.018711532 0.019033405 0.022852100 0.023859299 0.025754177 0.027690325 0.032304933 0.033612136 0.033915535 0.037589460 0.039608331 0.042059642 0.044712449 0.045220212 0.050859270 0.051587425 0.052079656 0.052743010 0.055068916 0.055351803 0.058137822 0.059392208 0.062723989 0.064561858 0.066434034 0.067657474 0.070312932 0.075655998 0.076997547 0.080760188 0.082201662 0.085557525 0.087819897 0.091475017 0.098982104 0.101051334 0.103010138 0.106801548 0.113655965 0.114939360 0.118142709 0.127588588 0.132139906 0.142395519 0.146828505 0.147578851 0.152435386 0.154042342 0.155304018 0.158255755 0.172232287 0.173816847 0.175604132 0.192195587 0.193285206 0.203835088 0.205463686 0.207453745 0.217225783 0.224258795 0.239000476 0.253001832 0.257409905 0.296644121 0.318953074 0.359013063 0.365218201 0.413236518 0.430877972 0.498991415 0.544997651 0.563097249 0.614017323 0.637396214 0.650844839 0.683756244 0.749040948 0.758388889 0.772816822 0.787345942 0.789417633 0.792249902 0.793959104 0.796781959 0.818103800 0.821466082 0.826680535 0.833320089 0.839653277 0.843531016 0.859421674 0.865563164 0.892660051 0.896452686 0.902148167 0.907944439 0.921576856 0.924649369 0.933533763 0.946487909 0.958966823 0.989630015 1.459343593 1.555071546</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">107</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.7017738" y3="-2.60130388" z3="11.20812947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.80214349" y3="-2.58643215" z3="11.85042505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.58796035" y3="-2.59914139" z3="11.86937982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.6950682" y3="-1.67060662" z3="10.61314284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69515896" y3="-3.8275893" z3="10.29655834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.66341287" y3="-3.90396842" z3="9.76804478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.58232081" y3="-4.75433222" z3="10.89261129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.5898173" y3="-3.78598763" z3="9.24820177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.56766284" y3="-4.73468632" z3="8.67243282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.59561031" y3="-3.6817953" z3="9.71972163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.7933676" y3="-2.16978817" z3="7.68052053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.2440793" y3="-0.46174309" z3="5.93214018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.21505012" y3="-0.32960343" z3="6.32772096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.58556661" y3="0.54807582" z3="5.62818746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.13990227" y3="-1.36482944" z3="4.69173321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.13803871" y3="-1.45277236" z3="4.21892028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.86374859" y3="-2.37492543" z3="5.04120708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.11792093" y3="-0.91120329" z3="3.64469589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.04569555" y3="-1.677663" z3="2.84672298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.88396039" y3="-0.86604624" z3="4.11634453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.42075648" y3="0.44105692" z3="2.99432332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.42793673" y3="1.22915386" z3="3.76772426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.4437952" y3="0.41917953" z3="2.57201674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.57545717" y3="0.8204984" z3="1.90043307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.57821501" y3="0.07254286" z3="1.08624044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.33892016" y3="1.8035198" z3="1.45396509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.60355091" y3="0.8729833" z3="2.30308976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.68592611" y3="-2.71355409" z3="7.7276405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.1490917" y3="-0.97233489" z3="7.02010479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.22128816" y3="-0.78054117" z3="6.92237765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.84970347" y3="-2.70562679" z3="8.3986965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.77829726" y3="-1.1999645" z3="10.80227581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.74816434" y3="-1.82543647" z3="11.71390297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.49196412" y3="-0.37386013" z3="10.98546263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.17353818" y3="-1.81991955" z3="9.97765917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.60615402" y3="-0.67641552" z3="10.43489515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.27202585" y3="-1.52665145" z3="10.22887349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.06497271" y3="-0.14001413" z3="11.28427163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.59409083" y3="0.22991157" z3="9.21051697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.01763346" y3="-0.2264039" z3="8.41380365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.10983822" y3="1.19769143" z3="9.46742007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.99850717" y3="0.54947139" z3="8.69144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.98685211" y3="0.47382119" z3="9.42290444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.98282545" y3="1.2866215" z3="7.84549385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7018,-2.6013,11.2081;-2.8021,-2.5864,11.8504;-4.588,-2.5991,11.8694;-3.6951,-1.6706,10.6131;-3.6952,-3.8276,10.2966;-4.6634,-3.904,9.768;-3.5823,-4.7543,10.8926;-2.5898,-3.786,9.2482;-2.5677,-4.7347,8.6724;-1.5956,-3.6818,9.7197;-1.7934,-2.1698,7.6805;-1.2441,-.4617,5.9321;-.2151,-.3296,6.3277;-1.5856,.5481,5.6282;-1.1399,-1.3648,4.6917;-2.138,-1.4528,4.2189;-.8637,-2.3749,5.0412;-.1179,-.9112,3.6447;-.0457,-1.6777,2.8467;.884,-.866,4.1163;-.4208,.4411,2.9943;-.4279,1.2292,3.7677;-1.4438,.4192,2.572;.5755,.8205,1.9004;.5782,.0725,1.0862;.3389,1.8035,1.454;1.6036,.873,2.3031;-.6859,-2.7136,7.7276;-2.1491,-.9723,7.0201;-3.2213,-.7805,6.9224;-2.8497,-2.7056,8.3987;.7783,-1.2,10.8023;.7482,-1.8254,11.7139;1.492,-.3739,10.9855;1.1735,-1.8199,9.9777;-.6062,-.6764,10.4349;-1.272,-1.5267,10.2289;-1.065,-.14,11.2843;-.5941,.2299,9.2105;.0176,-.2264,8.4138;-.1098,1.1977,9.4674;-1.9985,.5495,8.6914;-2.9869,.4738,9.4229;-1.9828,1.2866,7.8455;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603858019939</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">0.000594127955 0.000186479855 0.028511706261 0.008708585743</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020273798 -0.000020562 0.000020065 0.000115690 0.000291568 0.000416209 0.000781217 0.001456286 0.001775614 0.002144515 0.003189250 0.003319375 0.004558548 0.004809127 0.005156689 0.007611712 0.008502979 0.008867986 0.010791534 0.010936581 0.011973278 0.014929171 0.018710452 0.019036545 0.022591916 0.023864706 0.025742628 0.027699161 0.032297886 0.033613782 0.033914434 0.037589635 0.039605401 0.042062301 0.044713035 0.045220100 0.050862087 0.051588440 0.052077271 0.052745319 0.055070905 0.055360552 0.058140537 0.059394167 0.062733798 0.064561079 0.066428623 0.067660448 0.070369440 0.075642905 0.077001843 0.080759730 0.082211128 0.085558240 0.087824576 0.091479401 0.098976189 0.101047949 0.103012477 0.106810967 0.113668814 0.114940537 0.118141734 0.127590055 0.132138779 0.142402163 0.146825846 0.147596556 0.152441076 0.154050528 0.155299681 0.158269129 0.172269418 0.173816624 0.175605382 0.192199300 0.193274095 0.203837360 0.205457280 0.207462525 0.217218176 0.224270451 0.238993106 0.253016163 0.257407072 0.296633548 0.318926123 0.358994466 0.365200598 0.413237699 0.430863945 0.498987971 0.545016127 0.563097981 0.614023084 0.637402278 0.650844047 0.683775949 0.749041938 0.758431891 0.772816382 0.787344055 0.789443533 0.792241912 0.793990550 0.796779280 0.818120068 0.821423333 0.826680296 0.833328491 0.839654336 0.843532943 0.859445820 0.865565779 0.892659925 0.896457239 0.902161871 0.907959385 0.921580195 0.924690138 0.933545666 0.946496760 0.958966168 0.989633422 1.459337829 1.555049187</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">108</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.70944792" y3="-2.59831856" z3="11.20362576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.81319143" y3="-2.58290704" z3="11.85053572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.5989978" y3="-2.59569883" z3="11.86019482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.69991315" y3="-1.66797424" z3="10.60810758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69771229" y3="-3.82521198" z3="10.29299056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.66350474" y3="-3.90278276" z3="9.76010108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.58665489" y3="-4.75144125" z3="10.89010633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.58769478" y3="-3.78295905" z3="9.24958386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.56136567" y3="-4.73196241" z3="8.67447082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.59577817" y3="-3.67675926" z3="9.72557973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.7879468" y3="-2.16714327" z3="7.68308619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.23797236" y3="-0.45783449" z3="5.93475139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.21098718" y3="-0.31545908" z3="6.33201836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.58630538" y3="0.54770592" z3="5.62492732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.12399062" y3="-1.36609732" z3="4.69948324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.12140125" y3="-1.46914911" z3="4.2282606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.83523688" y3="-2.37060195" z3="5.05444366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.10861944" y3="-0.9058008" z3="3.64892858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.02663823" y3="-1.67624633" z3="2.85588676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.89294344" y3="-0.84415483" z3="4.11914851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.42923692" y3="0.43766439" z3="2.9904066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.44429298" y3="1.2311988" z3="3.75816827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.45306726" y3="0.40008005" z3="2.57108114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55912155" y3="0.82112475" z3="1.89087793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.56743033" y3="0.06838454" z3="1.08104238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.31081553" y3="1.79868665" z3="1.43943253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.58783276" y3="0.88689379" z3="2.28990052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.68051086" y3="-2.71081315" z3="7.73226636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.14265657" y3="-0.96908943" z3="7.02286143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.21516347" y3="-0.77806501" z3="6.92411982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.84579574" y3="-2.70344037" z3="8.39835703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.7723677" y3="-1.21539022" z3="10.80192663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.73839757" y3="-1.83927301" z3="11.71468675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.49668767" y3="-0.39729957" z3="10.98107059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.15719448" y3="-1.84085601" z3="9.97686115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.60745362" y3="-0.67663365" z3="10.43879278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.28338225" y3="-1.51967448" z3="10.23628252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.05758975" y3="-0.13462259" z3="11.28937538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.58980245" y3="0.22842116" z3="9.21336389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.02288088" y3="-0.23009014" z3="8.41887164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.10381579" y3="1.19518049" z3="9.47041731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.99252925" y3="0.55072039" z3="8.69048969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.98281886" y3="0.47831671" z3="9.4202503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.97255895" y3="1.28875984" z3="7.84523933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7094,-2.5983,11.2036;-2.8132,-2.5829,11.8505;-4.599,-2.5957,11.8602;-3.6999,-1.668,10.6081;-3.6977,-3.8252,10.293;-4.6635,-3.9028,9.7601;-3.5867,-4.7514,10.8901;-2.5877,-3.783,9.2496;-2.5614,-4.732,8.6745;-1.5958,-3.6768,9.7256;-1.7879,-2.1671,7.6831;-1.238,-.4578,5.9348;-.211,-.3155,6.332;-1.5863,.5477,5.6249;-1.124,-1.3661,4.6995;-2.1214,-1.4691,4.2283;-.8352,-2.3706,5.0544;-.1086,-.9058,3.6489;-.0266,-1.6762,2.8559;.8929,-.8442,4.1191;-.4292,.4377,2.9904;-.4443,1.2312,3.7582;-1.4531,.4001,2.5711;.5591,.8211,1.8909;.5674,.0684,1.081;.3108,1.7987,1.4394;1.5878,.8869,2.2899;-.6805,-2.7108,7.7323;-2.1427,-.9691,7.0229;-3.2152,-.7781,6.9241;-2.8458,-2.7034,8.3984;.7724,-1.2154,10.8019;.7384,-1.8393,11.7147;1.4967,-.3973,10.9811;1.1572,-1.8409,9.9769;-.6075,-.6766,10.4388;-1.2834,-1.5197,10.2363;-1.0576,-.1346,11.2894;-.5898,.2284,9.2134;.0229,-.2301,8.4189;-.1038,1.1952,9.4704;-1.9925,.5507,8.6905;-2.9828,.4783,9.4203;-1.9726,1.2888,7.8452;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603861880667</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">0.000251942996 0.000077444855 0.029099836892 0.008678459600</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001786118314 0.001190745543</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020271632 -0.000133520 0.000027624 0.000101339 0.000272767 0.000399268 0.000775485 0.001455567 0.001773849 0.002119925 0.003129696 0.003321927 0.004546957 0.004812984 0.005150411 0.007611879 0.008504869 0.008872157 0.010783265 0.010973731 0.011971714 0.014701305 0.018711019 0.019036540 0.022344404 0.023878754 0.025740665 0.027699305 0.032292482 0.033613933 0.033916103 0.037589721 0.039603228 0.042064319 0.044713286 0.045219994 0.050861856 0.051589827 0.052076025 0.052744402 0.055067847 0.055361217 0.058138096 0.059391847 0.062732894 0.064566322 0.066426498 0.067662191 0.070357236 0.075631703 0.077003049 0.080759242 0.082211773 0.085559374 0.087834260 0.091465694 0.098972059 0.101046622 0.103012569 0.106812138 0.113684748 0.114941463 0.118141233 0.127591306 0.132138108 0.142415601 0.146821013 0.147619658 0.152441237 0.154054206 0.155317021 0.158270929 0.172287580 0.173816792 0.175603578 0.192197886 0.193264655 0.203839531 0.205455227 0.207454843 0.217196203 0.224246290 0.238947027 0.253006822 0.257385918 0.296614782 0.318906036 0.358985934 0.365177983 0.413237109 0.430852189 0.498988499 0.545021403 0.563100418 0.614022840 0.637406446 0.650843683 0.683775807 0.749037693 0.758430113 0.772816954 0.787343506 0.789453831 0.792228023 0.794004256 0.796770193 0.818116954 0.821413794 0.826680414 0.833345087 0.839654950 0.843533794 0.859472640 0.865563301 0.892659763 0.896457186 0.902173137 0.907962793 0.921581953 0.924728278 0.933535684 0.946502044 0.958966676 0.989646022 1.459339991 1.555040533</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">109</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.70664831" y3="-2.59542322" z3="11.202536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.80883601" y3="-2.58622537" z3="11.84734243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.59440303" y3="-2.58824284" z3="11.86128644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.69305981" y3="-1.66431266" z3="10.60817671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.704467" y3="-3.82118294" z3="10.29022503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.67189299" y3="-3.89229489" z3="9.75940579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.59765314" y3="-4.74881783" z3="10.88597316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.59662458" y3="-3.78443491" z3="9.24417462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.57727106" y3="-4.73325484" z3="8.66810766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.60281803" y3="-3.68431758" z3="9.71768272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.78972969" y3="-2.16897294" z3="7.68061774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.23478426" y3="-0.45907503" z3="5.93331093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.20774596" y3="-0.31762507" z3="6.33113766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.58221098" y3="0.54720806" z3="5.62394876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.12140393" y3="-1.36584035" z3="4.69736117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.11955066" y3="-1.47118276" z3="4.22710022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.8301252" y3="-2.37017273" z3="5.05182478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.10816675" y3="-0.9027414" z3="3.64605687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.01749813" y3="-1.67631276" z3="2.85669863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.89225393" y3="-0.82974239" z3="4.11824523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.43901856" y3="0.43402293" z3="2.98041271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.47112601" y3="1.23115955" z3="3.74492315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.45927269" y3="0.38112638" z3="2.55227297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55329415" y3="0.82548969" z3="1.8870926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.58177612" y3="0.06615306" z3="1.08279471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.29358194" y3="1.7957331" z3="1.42611326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.57744374" y3="0.91142124" z3="2.2958381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.68394803" y3="-2.71513948" z3="7.7317618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.14056839" y3="-0.97033395" z3="7.02038833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.21264706" y3="-0.77468865" z3="6.92358153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.85005552" y3="-2.70297805" z3="8.39415496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.77671992" y3="-1.2077705" z3="10.82191566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.73836645" y3="-1.83201597" z3="11.73429644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.49092127" y3="-0.38221842" z3="11.01017043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.17961074" y3="-1.82898405" z3="10.00263335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.60455619" y3="-0.6835263" z3="10.44228224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.26885957" y3="-1.53394269" z3="10.2340693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.06853127" y3="-0.14357641" z3="11.287185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.5830549" y3="0.21910058" z3="9.21547429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.02747352" y3="-0.2429324" z3="8.42184898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.09358011" y3="1.18390702" z3="9.47137567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.98402316" y3="0.54773023" z3="8.69234555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.97530606" y3="0.47880783" z3="9.42106106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.96036654" y3="1.28580705" z3="7.84716825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7066,-2.5954,11.2025;-2.8088,-2.5862,11.8473;-4.5944,-2.5882,11.8613;-3.6931,-1.6643,10.6082;-3.7045,-3.8212,10.2902;-4.6719,-3.8923,9.7594;-3.5977,-4.7488,10.886;-2.5966,-3.7844,9.2442;-2.5773,-4.7333,8.6681;-1.6028,-3.6843,9.7177;-1.7897,-2.169,7.6806;-1.2348,-.4591,5.9333;-.2077,-.3176,6.3311;-1.5822,.5472,5.6239;-1.1214,-1.3658,4.6974;-2.1196,-1.4712,4.2271;-.8301,-2.3702,5.0518;-.1082,-.9027,3.6461;-.0175,-1.6763,2.8567;.8923,-.8297,4.1182;-.439,.434,2.9804;-.4711,1.2312,3.7449;-1.4593,.3811,2.5523;.5533,.8255,1.8871;.5818,.0662,1.0828;.2936,1.7957,1.4261;1.5774,.9114,2.2958;-.6839,-2.7151,7.7318;-2.1406,-.9703,7.0204;-3.2126,-.7747,6.9236;-2.8501,-2.703,8.3942;.7767,-1.2078,10.8219;.7384,-1.832,11.7343;1.4909,-.3822,11.0102;1.1796,-1.829,10.0026;-.6046,-.6835,10.4423;-1.2689,-1.5339,10.2341;-1.0685,-.1436,11.2872;-.5831,.2191,9.2155;.0275,-.2429,8.4218;-.0936,1.1839,9.4714;-1.984,.5477,8.6923;-2.9753,.4788,9.4211;-1.9604,1.2858,7.8472;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603857846367</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">0.001045549876 0.000266631881 0.029122304582 0.008675690215</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020286275 -0.000474621 0.000079087 0.000114415 0.000382390 0.000495218 0.000775831 0.001454865 0.001775306 0.002140316 0.003106490 0.003324150 0.004542479 0.004814270 0.005147074 0.007619580 0.008517635 0.008873523 0.010781830 0.010999595 0.011976470 0.014655953 0.018710227 0.019043141 0.022212278 0.023893448 0.025744211 0.027700365 0.032294772 0.033614559 0.033920016 0.037589096 0.039603637 0.042066532 0.044713356 0.045219957 0.050864083 0.051595221 0.052076173 0.052744797 0.055073761 0.055369860 0.058135082 0.059391090 0.062732925 0.064548848 0.066431847 0.067666044 0.070369540 0.075625263 0.077003348 0.080759794 0.082207916 0.085562893 0.087851769 0.091456081 0.098974305 0.101047197 0.103012491 0.106812991 0.113694136 0.114941842 0.118142248 0.127591681 0.132137981 0.142434451 0.146824776 0.147658078 0.152465564 0.154052375 0.155361924 0.158283934 0.172331038 0.173817572 0.175603939 0.192194560 0.193261110 0.203841189 0.205457788 0.207446207 0.217200914 0.224249098 0.238864704 0.252920105 0.257406662 0.296606505 0.318903599 0.358974616 0.365189995 0.413237353 0.430852875 0.498990838 0.545026668 0.563096400 0.614023425 0.637418921 0.650836471 0.683777463 0.749032694 0.758435991 0.772815114 0.787344277 0.789469624 0.792228069 0.794013331 0.796768796 0.818133599 0.821430057 0.826681693 0.833350994 0.839654998 0.843536356 0.859489820 0.865563622 0.892659324 0.896461245 0.902192401 0.907969126 0.921584404 0.924785469 0.933541598 0.946507965 0.958964164 0.989664833 1.459345134 1.555044089</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">110</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.70568536" y3="-2.59609048" z3="11.20308179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.80634769" y3="-2.5870462" z3="11.84580929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.59219596" y3="-2.5879653" z3="11.86362626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.69273935" y3="-1.66543815" z3="10.60806158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.70604323" y3="-3.82256054" z3="10.29190789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.67405379" y3="-3.89238604" z3="9.76190642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.60032177" y3="-4.74997305" z3="10.88830608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.59877348" y3="-3.788514" z3="9.24527618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.58209241" y3="-4.73759571" z3="8.66970496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.60456018" y3="-3.69099979" z3="9.7182658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.78840303" y3="-2.17542614" z3="7.68075458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.22750962" y3="-0.46920392" z3="5.93325003">
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                        </atom>
                        <atom elementType="H" id="a13" x3="-0.1980994" y3="-0.34674738" z3="6.3305031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.12889981" y3="-1.36694857" z3="4.68799936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.13001775" y3="-1.45398624" z3="4.22193676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.84929393" y3="-2.3781961" z3="5.03002939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.11523914" y3="-0.90603294" z3="3.63575408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.03965616" y3="-1.67382152" z3="2.83949015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.88850116" y3="-0.85033762" z3="4.10180049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.43466163" y3="0.44066376" z3="2.98196753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.45185375" y3="1.23063764" z3="3.7526627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.45687105" y3="0.40448725" z3="2.5598336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55626965" y3="0.82946795" z3="1.88673369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.57107593" y3="0.07732273" z3="1.07693413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.30484688" y3="1.80614515" z3="1.43413808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.58286507" y3="0.90052943" z3="2.2898603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.68297171" y3="-2.72310849" z3="7.73367626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.13760016" y3="-0.97813481" z3="7.01740633">
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                        </atom>
                        <atom elementType="H" id="a30" x3="-3.20877041" y3="-0.78124824" z3="6.91735324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.85018288" y3="-2.70661048" z3="8.39520422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.77925644" y3="-1.19136498" z3="10.83284675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.74178204" y3="-1.81391969" z3="11.74626046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.48221875" y3="-0.3575513" z3="11.02330785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.1933737" y3="-1.81036216" z3="10.01665623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.6048419" y3="-0.68224369" z3="10.44441655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.26060596" y3="-1.53957105" z3="10.23256154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.08017223" y3="-0.14657433" z3="11.28504524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.58424264" y3="0.21978641" z3="9.21715266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.02688143" y3="-0.24313722" z3="8.42353316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.09442205" y3="1.18581905" z3="9.47234494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.98555536" y3="0.5465663" z3="8.69384034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.97716307" y3="0.47503696" z3="9.42097173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.96404985" y3="1.28153519" z3="7.84635123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7057,-2.5961,11.2031;-2.8063,-2.587,11.8458;-4.5922,-2.588,11.8636;-3.6927,-1.6654,10.6081;-3.706,-3.8226,10.2919;-4.6741,-3.8924,9.7619;-3.6003,-4.75,10.8883;-2.5988,-3.7885,9.2453;-2.5821,-4.7376,8.6697;-1.6046,-3.691,9.7183;-1.7884,-2.1754,7.6808;-1.2275,-.4692,5.9333;-.1981,-.3467,6.3305;-1.5615,.5445,5.6338;-1.1289,-1.3669,4.688;-2.13,-1.454,4.2219;-.8493,-2.3782,5.03;-.1152,-.906,3.6358;-.0397,-1.6738,2.8395;.8885,-.8503,4.1018;-.4347,.4407,2.982;-.4519,1.2306,3.7527;-1.4569,.4045,2.5598;.5563,.8295,1.8867;.5711,.0773,1.0769;.3048,1.8061,1.4341;1.5829,.9005,2.2899;-.683,-2.7231,7.7337;-2.1376,-.9781,7.0174;-3.2088,-.7812,6.9174;-2.8502,-2.7066,8.3952;.7793,-1.1914,10.8328;.7418,-1.8139,11.7463;1.4822,-.3576,11.0233;1.1934,-1.8104,10.0167;-.6048,-.6822,10.4444;-1.2606,-1.5396,10.2326;-1.0802,-.1466,11.285;-.5842,.2198,9.2172;.0269,-.2431,8.4235;-.0944,1.1858,9.4723;-1.9856,.5466,8.6938;-2.9772,.475,9.421;-1.964,1.2815,7.8464;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603853773992</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">0.001175670408 0.000302841114 0.027599247439 0.008676002498</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020286793 -0.000146109 0.000084884 0.000177630 0.000383550 0.000487703 0.000776480 0.001455654 0.001777592 0.002166571 0.003106744 0.003323811 0.004542592 0.004815776 0.005147545 0.007621840 0.008525686 0.008874403 0.010785151 0.011020144 0.011982127 0.014664880 0.018711609 0.019049332 0.022212173 0.023903717 0.025745760 0.027705000 0.032295846 0.033615061 0.033927872 0.037589402 0.039603670 0.042071584 0.044714529 0.045220111 0.050870357 0.051602897 0.052077927 0.052747311 0.055083147 0.055384769 0.058138345 0.059394342 0.062736218 0.064554550 0.066448487 0.067670900 0.070420583 0.075641034 0.077004852 0.080759926 0.082210298 0.085562459 0.087870953 0.091473203 0.098980353 0.101048844 0.103012901 0.106813878 0.113717614 0.114942462 0.118144061 0.127591906 0.132138192 0.142454497 0.146826183 0.147695959 0.152498057 0.154055708 0.155411439 0.158296167 0.172382970 0.173818452 0.175606620 0.192198227 0.193261703 0.203843276 0.205461916 0.207464065 0.217218329 0.224271866 0.238913841 0.252984999 0.257486061 0.296615891 0.318911750 0.358985988 0.365202390 0.413239400 0.430856309 0.498994062 0.545051416 0.563099088 0.614028674 0.637442001 0.650837876 0.683848091 0.749037500 0.758522648 0.772815990 0.787346163 0.789506478 0.792231842 0.794033719 0.796770679 0.818200464 0.821511284 0.826692690 0.833435460 0.839654995 0.843551799 0.859525605 0.865565236 0.892668507 0.896489702 0.902311969 0.908073467 0.921589838 0.924936802 0.933550474 0.946534116 0.958972781 0.989697955 1.459349644 1.555048681</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">111</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.70893573" y3="-2.59784106" z3="11.20273091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.8121801" y3="-2.58456376" z3="11.84895932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.59783294" y3="-2.59215369" z3="11.86000767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.69723266" y3="-1.66803694" z3="10.6064659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.70149062" y3="-3.82529009" z3="10.2929382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.66701022" y3="-3.89911412" z3="9.75915218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.59505194" y3="-4.75144786" z3="10.89100597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.59026603" y3="-3.78878536" z3="9.25065298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.56745767" y3="-4.73889813" z3="8.67711682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.59840495" y3="-3.68626684" z3="9.72753235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.78006493" y3="-2.17672727" z3="7.68513984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.22057248" y3="-0.47443464" z3="5.9334296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.18891363" y3="-0.36293608" z3="6.32823305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.54699013" y3="0.54377812" z3="5.63967086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.13535159" y3="-1.36573707" z3="4.68371875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.13957509" y3="-1.44345097" z3="4.22056006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.86277668" y3="-2.38151514" z3="5.02089581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.12188596" y3="-0.9101205" z3="3.62931215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.06001957" y3="-1.67213897" z3="2.82563352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.88540365" y3="-0.87083668" z3="4.09149995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.42651725" y3="0.44612253" z3="2.99038355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.42425451" y3="1.23134188" z3="3.76789407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.45478895" y3="0.42808621" z3="2.5784824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55817353" y3="0.82781673" z3="1.88693207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.55057457" y3="0.08247598" z3="1.06921133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.31896809" y3="1.81330502" z3="1.44765209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.59121485" y3="0.87649691" z3="2.27875215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.67323705" y3="-2.72025614" z3="7.74397385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.13115086" y3="-0.9829349" z3="7.01729345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.20301691" y3="-0.78886772" z3="6.914815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.84242015" y3="-2.70997203" z3="8.39728712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.773643" y3="-1.19381758" z3="10.82463445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.73758948" y3="-1.81862038" z3="11.73670734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.48430078" y3="-0.36568102" z3="11.01302439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.17813573" y3="-1.81319043" z3="10.00523815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.60929899" y3="-0.67506155" z3="10.44490577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.26927864" y3="-1.52801109" z3="10.23487552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.07598765" y3="-0.13859317" z3="11.29014042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.5907812" y3="0.22974094" z3="9.21951863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.02555742" y3="-0.22532947" z3="8.42661868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.11033778" y3="1.19806441" z3="9.4785314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.99179346" y3="0.54861845" z3="8.69221472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.98504717" y3="0.47324284" z3="9.41640196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.97199938" y3="1.28092797" z3="7.84222847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7089,-2.5978,11.2027;-2.8122,-2.5846,11.849;-4.5978,-2.5922,11.86;-3.6972,-1.668,10.6065;-3.7015,-3.8253,10.2929;-4.667,-3.8991,9.7592;-3.5951,-4.7514,10.891;-2.5903,-3.7888,9.2507;-2.5675,-4.7389,8.6771;-1.5984,-3.6863,9.7275;-1.7801,-2.1767,7.6851;-1.2206,-.4744,5.9334;-.1889,-.3629,6.3282;-1.547,.5438,5.6397;-1.1354,-1.3657,4.6837;-2.1396,-1.4435,4.2206;-.8628,-2.3815,5.0209;-.1219,-.9101,3.6293;-.06,-1.6721,2.8256;.8854,-.8708,4.0915;-.4265,.4461,2.9904;-.4243,1.2313,3.7679;-1.4548,.4281,2.5785;.5582,.8278,1.8869;.5506,.0825,1.0692;.319,1.8133,1.4477;1.5912,.8765,2.2788;-.6732,-2.7203,7.744;-2.1312,-.9829,7.0173;-3.203,-.7889,6.9148;-2.8424,-2.71,8.3973;.7736,-1.1938,10.8246;.7376,-1.8186,11.7367;1.4843,-.3657,11.013;1.1781,-1.8132,10.0052;-.6093,-.6751,10.4449;-1.2693,-1.528,10.2349;-1.076,-.1386,11.2901;-.5908,.2297,9.2195;.0256,-.2253,8.4266;-.1103,1.1981,9.4785;-1.9918,.5486,8.6922;-2.985,.4732,9.4164;-1.972,1.2809,7.8422;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603854449271</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">0.001059378202 0.000294441217 0.029315562201 0.008755962589</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020258652 -0.000031451 0.000078989 0.000238216 0.000360351 0.000473813 0.000778515 0.001445319 0.001777054 0.002144861 0.003072227 0.003298002 0.004547416 0.004821050 0.005132586 0.007641155 0.008560665 0.008875589 0.010784600 0.011038845 0.012002264 0.014524445 0.018712561 0.019062950 0.022023134 0.023908680 0.025742464 0.027712110 0.032302613 0.033614597 0.033935622 0.037591558 0.039603025 0.042079534 0.044715568 0.045220116 0.050887865 0.051602254 0.052077441 0.052749687 0.055085501 0.055397645 0.058138228 0.059398611 0.062732342 0.064558534 0.066473894 0.067670302 0.070435624 0.075645758 0.077005455 0.080759684 0.082229433 0.085566215 0.087888681 0.091488287 0.098989108 0.101050948 0.103017288 0.106816379 0.113739076 0.114943246 0.118145055 0.127593135 0.132137785 0.142482662 0.146824057 0.147745989 0.152525893 0.154058498 0.155491448 0.158307662 0.172417228 0.173818901 0.175608254 0.192201105 0.193254278 0.203848271 0.205464682 0.207480801 0.217217256 0.224281991 0.238986113 0.253111650 0.257589054 0.296636503 0.318934807 0.358975668 0.365219469 0.413248043 0.430867046 0.499003347 0.545065140 0.563102566 0.614031915 0.637469738 0.650844584 0.683865577 0.749039078 0.758540421 0.772816087 0.787347763 0.789540362 0.792233743 0.794050367 0.796773258 0.818234922 0.821613989 0.826704105 0.833557629 0.839654711 0.843562406 0.859624522 0.865569550 0.892671349 0.896533450 0.902393333 0.908116326 0.921592140 0.925028540 0.933566183 0.946555972 0.958974692 0.989744636 1.459352629 1.555071029</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">112</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.70839597" y3="-2.59409865" z3="11.20257988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.81143958" y3="-2.58179729" z3="11.84854398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.5971745" y3="-2.58729593" z3="11.86016098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.69567775" y3="-1.66428769" z3="10.60623367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.7027961" y3="-3.8218705" z3="10.29310738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.66915663" y3="-3.89540832" z3="9.760775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.59596471" y3="-4.74798533" z3="10.8912154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.59315051" y3="-3.78633913" z3="9.24904388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.57185386" y3="-4.73654777" z3="8.67573393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.60044464" y3="-3.68408387" z3="9.72416604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.78514938" y3="-2.17311674" z3="7.68336048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.22937581" y3="-0.46553714" z3="5.93431264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.20095905" y3="-0.33362052" z3="6.33150579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.57017766" y3="0.54459714" z3="5.63032944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.12413769" y3="-1.36681793" z3="4.69339402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.12385429" y3="-1.46326764" z3="4.22513829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.83849136" y3="-2.37486594" z3="5.04147079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.11093744" y3="-0.90515788" z3="3.6413726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.03185252" y3="-1.67306877" z3="2.84562397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.89189923" y3="-0.84607083" z3="4.10937899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.43149423" y3="0.44035974" z3="2.98797638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.44456222" y3="1.23177619" z3="3.75809772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.4563042" y3="0.40449509" z3="2.57089261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.55434956" y3="0.826605" z3="1.88716411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.56074682" y3="0.0759542" z3="1.07543226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.30546941" y3="1.80526591" z3="1.43904449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.58384871" y3="0.8911457" z3="2.28381507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.67845452" y3="-2.71732527" z3="7.7380112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.13696555" y3="-0.9763643" z3="7.02000214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.20898371" y3="-0.78352986" z3="6.9192713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.84628133" y3="-2.70751704" z3="8.39574016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.7750104" y3="-1.20525037" z3="10.81581364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.73938723" y3="-1.83056337" z3="11.72756356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.48937207" y3="-0.3801052" z3="11.00234191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.17373487" y3="-1.82615642" z3="9.99401588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.60720159" y3="-0.68008074" z3="10.4412233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.27209456" y3="-1.52999993" z3="10.23286544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.06916182" y3="-0.14223069" z3="11.28829146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.58864188" y3="0.22526312" z3="9.21618353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.02544116" y3="-0.23193628" z3="8.42235667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.10469697" y3="1.19228083" z3="9.47449836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.9902546" y3="0.54695928" z3="8.69121893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.98183707" y3="0.47384242" z3="9.41860677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.96969753" y3="1.28314006" z3="7.84449881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7084,-2.5941,11.2026;-2.8114,-2.5818,11.8485;-4.5972,-2.5873,11.8602;-3.6957,-1.6643,10.6062;-3.7028,-3.8219,10.2931;-4.6692,-3.8954,9.7608;-3.596,-4.748,10.8912;-2.5932,-3.7863,9.249;-2.5719,-4.7365,8.6757;-1.6004,-3.6841,9.7242;-1.7851,-2.1731,7.6834;-1.2294,-.4655,5.9343;-.201,-.3336,6.3315;-1.5702,.5446,5.6303;-1.1241,-1.3668,4.6934;-2.1239,-1.4633,4.2251;-.8385,-2.3749,5.0415;-.1109,-.9052,3.6414;-.0319,-1.6731,2.8456;.8919,-.8461,4.1094;-.4315,.4404,2.988;-.4446,1.2318,3.7581;-1.4563,.4045,2.5709;.5543,.8266,1.8872;.5607,.076,1.0754;.3055,1.8053,1.439;1.5838,.8911,2.2838;-.6785,-2.7173,7.738;-2.137,-.9764,7.02;-3.209,-.7835,6.9193;-2.8463,-2.7075,8.3957;.775,-1.2053,10.8158;.7394,-1.8306,11.7276;1.4894,-.3801,11.0023;1.1737,-1.8262,9.994;-.6072,-.6801,10.4412;-1.2721,-1.53,10.2329;-1.0692,-.1422,11.2883;-.5886,.2253,9.2162;.0254,-.2319,8.4224;-.1047,1.1923,9.4745;-1.9903,.547,8.6912;-2.9818,.4738,9.4186;-1.9697,1.2831,7.8445;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603860360732</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">0.000421782135 0.000115374478 0.027239144817 0.008679293630</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020183568 0.000010825 0.000094674 0.000213857 0.000269275 0.000475104 0.000793551 0.001416716 0.001774579 0.002111204 0.002984298 0.003243923 0.004540663 0.004805901 0.005111014 0.007553523 0.008578719 0.008869503 0.010783120 0.011045319 0.012005612 0.014288551 0.018705889 0.019070775 0.021464790 0.023903169 0.025729262 0.027715991 0.032286554 0.033613735 0.033933272 0.037592294 0.039591727 0.042080659 0.044716152 0.045219875 0.050893427 0.051604748 0.052078475 0.052750479 0.055088089 0.055405286 0.058134619 0.059407077 0.062727336 0.064546646 0.066478604 0.067667643 0.070427389 0.075597836 0.076997555 0.080760235 0.082244020 0.085570439 0.087888878 0.091467854 0.098997395 0.101051018 0.103020779 0.106810842 0.113746462 0.114943667 0.118144177 0.127596075 0.132135894 0.142475686 0.146808593 0.147736223 0.152491111 0.154056829 0.155485143 0.158308618 0.172435015 0.173817979 0.175606576 0.192199493 0.193222968 0.203844548 0.205456409 0.207457326 0.217196809 0.224250266 0.239020447 0.253090272 0.257571442 0.296640861 0.318931752 0.358935702 0.365215030 0.413249559 0.430857804 0.498993611 0.545068673 0.563106893 0.614035337 0.637463918 0.650855482 0.683857338 0.749031716 0.758546704 0.772817239 0.787347163 0.789551706 0.792172761 0.794060418 0.796756152 0.818219334 0.821566675 0.826706334 0.833567390 0.839656382 0.843525023 0.859650896 0.865575106 0.892671918 0.896482378 0.902423086 0.908129709 0.921590231 0.925053089 0.933589403 0.946551990 0.958973720 0.989731147 1.459334670 1.555084174</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">113</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.7216137" y3="-2.5960924" z3="11.19807563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.8302852" y3="-2.5766157" z3="11.85165667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.61602689" y3="-2.59414652" z3="11.84791687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.71007225" y3="-1.66717378" z3="10.60036954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69959117" y3="-3.82521119" z3="10.29048311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.66116228" y3="-3.90695825" z3="9.7505249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.59020883" y3="-4.74968611" z3="10.89065436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.58184815" y3="-3.78177676" z3="9.25519713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.54790445" y3="-4.7318729" z3="8.68192423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.59389908" y3="-3.67143793" z3="9.73868664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.77690661" y3="-2.16921495" z3="7.68791239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.22342233" y3="-0.46275186" z3="5.93727295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.19543864" y3="-0.32752867" z3="6.33419026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.56658048" y3="0.54570679" z3="5.63083385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.11649213" y3="-1.36726519" z3="4.69854044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.11687313" y3="-1.46923008" z3="4.2332304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.82553896" y3="-2.37310109" z3="5.04772315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.10796016" y3="-0.90307019" z3="3.64291725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.03003118" y3="-1.67198122" z3="2.84786365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.89667463" y3="-0.84083352" z3="4.10664997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.4342433" y3="0.44131918" z3="2.98881489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.4406507" y3="1.23454804" z3="3.7571675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.46244777" y3="0.40474519" z3="2.57979127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.54293683" y3="0.82410143" z3="1.87901242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.54011368" y3="0.07279735" z3="1.06745539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.29221215" y3="1.80331606" z3="1.43200109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.57641544" y3="0.88659804" z3="2.26714917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.66970012" y3="-2.71276333" z3="7.74201265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.12982055" y3="-0.97207142" z3="7.02474917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.20234055" y3="-0.78209163" z3="6.92245426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.83726812" y3="-2.70436412" z3="8.40029362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.76536358" y3="-1.22125168" z3="10.81099945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.7259105" y3="-1.84413851" z3="11.72417585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.49463788" y3="-0.40734435" z3="10.99099473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.14809412" y3="-1.84946694" z3="9.98704754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.61065421" y3="-0.6747716" z3="10.44490037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.29158059" y3="-1.51407522" z3="10.24239364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.05919644" y3="-0.12901122" z3="11.29416419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.5857262" y3="0.22855961" z3="9.2182421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.03059386" y3="-0.23147532" z3="8.42741226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.09988166" y3="1.19528899" z3="9.4765258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.98572173" y3="0.55122734" z3="8.68775066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.97964728" y3="0.48237506" z3="9.41324906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.96057959" y3="1.28757785" z3="7.84099236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7216,-2.5961,11.1981;-2.8303,-2.5766,11.8517;-4.616,-2.5941,11.8479;-3.7101,-1.6672,10.6004;-3.6996,-3.8252,10.2905;-4.6612,-3.907,9.7505;-3.5902,-4.7497,10.8907;-2.5818,-3.7818,9.2552;-2.5479,-4.7319,8.6819;-1.5939,-3.6714,9.7387;-1.7769,-2.1692,7.6879;-1.2234,-.4628,5.9373;-.1954,-.3275,6.3342;-1.5666,.5457,5.6308;-1.1165,-1.3673,4.6985;-2.1169,-1.4692,4.2332;-.8255,-2.3731,5.0477;-.108,-.9031,3.6429;-.03,-1.672,2.8479;.8967,-.8408,4.1066;-.4342,.4413,2.9888;-.4407,1.2345,3.7572;-1.4624,.4047,2.5798;.5429,.8241,1.879;.5401,.0728,1.0675;.2922,1.8033,1.432;1.5764,.8866,2.2671;-.6697,-2.7128,7.742;-2.1298,-.9721,7.0247;-3.2023,-.7821,6.9225;-2.8373,-2.7044,8.4003;.7654,-1.2213,10.811;.7259,-1.8441,11.7242;1.4946,-.4073,10.991;1.1481,-1.8495,9.987;-.6107,-.6748,10.4449;-1.2916,-1.5141,10.2424;-1.0592,-.129,11.2942;-.5857,.2286,9.2182;.0306,-.2315,8.4274;-.0999,1.1953,9.4765;-1.9857,.5512,8.6878;-2.9796,.4824,9.4132;-1.9606,1.2876,7.841;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603860523187</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">0.000479389246 0.000125765688 0.028559290695 0.008681191263</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020022874 0.000002450 0.000076039 0.000165469 0.000273947 0.000496196 0.000797828 0.001405308 0.001778379 0.002091177 0.002906641 0.003197638 0.004535228 0.004783750 0.005087708 0.007492116 0.008577889 0.008872595 0.010773430 0.011055904 0.012007300 0.014113945 0.018699039 0.019075117 0.021167478 0.023902312 0.025721365 0.027716609 0.032278815 0.033611093 0.033933960 0.037591647 0.039582992 0.042080806 0.044713127 0.045219494 0.050897426 0.051605706 0.052080600 0.052749765 0.055090247 0.055398549 0.058121169 0.059403102 0.062721144 0.064527459 0.066476982 0.067657031 0.070398952 0.075581652 0.076996604 0.080759470 0.082246140 0.085567577 0.087899941 0.091463971 0.099009949 0.101053782 0.103026234 0.106813764 0.113738431 0.114943823 0.118142639 0.127598447 0.132135508 0.142468705 0.146795760 0.147733128 0.152483946 0.154051505 0.155475241 0.158309320 0.172437358 0.173817806 0.175608077 0.192200658 0.193199172 0.203831544 0.205443796 0.207416587 0.217176612 0.224237765 0.238915129 0.253079979 0.257488765 0.296615733 0.318863292 0.358905970 0.365092649 0.413241125 0.430789872 0.498961846 0.545065906 0.563093131 0.614033239 0.637454631 0.650846679 0.683824046 0.749016750 0.758547405 0.772817567 0.787346590 0.789552463 0.792063210 0.794066120 0.796717738 0.818173007 0.821532152 0.826701935 0.833548150 0.839656931 0.843497027 0.859607646 0.865572447 0.892671368 0.896434407 0.902417909 0.908126214 0.921588811 0.924992936 0.933590558 0.946557619 0.958962126 0.989732646 1.459320370 1.555071291</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">114</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.7165427" y3="-2.60182816" z3="11.19780882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.82292817" y3="-2.58466671" z3="11.84813253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.60861849" y3="-2.60331265" z3="11.85074453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.70762461" y3="-1.67047156" z3="10.60399613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69714221" y3="-3.82668399" z3="10.28483156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.66040027" y3="-3.90622306" z3="9.747818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.58542108" y3="-4.75375078" z3="10.88043172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.58309507" y3="-3.77825105" z3="9.24630387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.55183594" y3="-4.72497073" z3="8.66811128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.59359707" y3="-3.67117684" z3="9.7270084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.78262875" y3="-2.1593286" z3="7.68388602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.23240904" y3="-0.44864568" z3="5.93702975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                        <atom elementType="H" id="a13" x3="-0.20630525" y3="-0.29896938" z3="6.33417621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.58544466" y3="0.55364611" z3="5.62224153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.11415158" y3="-1.36286719" z3="4.70690182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.11155762" y3="-1.47520289" z3="4.23788961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.81842972" y3="-2.36320843" z3="5.06817983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.10410041" y3="-0.90256728" z3="3.65149686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.0150656" y3="-1.67921494" z3="2.86525054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.89722127" y3="-0.82686821" z3="4.12050957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.43891863" y3="0.43127409" z3="2.98108144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.46152097" y3="1.23197673" z3="3.74151174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.46296761" y3="0.37918747" z3="2.56341168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.54394055" y3="0.81448775" z3="1.87659064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.55976969" y3="0.0530586" z3="1.07461135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.2837306" y3="1.78441077" z3="1.41520408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.57246629" y3="0.89598198" z3="2.273602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.67593733" y3="-2.70442358" z3="7.7314963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.13602709" y3="-0.95933153" z3="7.02654009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.20836331" y3="-0.76687801" z3="6.92913523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.84067259" y3="-2.69638934" z3="8.39804105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.76482801" y3="-1.22781341" z3="10.81315366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.72279513" y3="-1.85306084" z3="11.72472193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.494206" y3="-0.41545566" z3="10.99649554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.14807385" y3="-1.85477004" z3="9.98864859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.60967572" y3="-0.67820107" z3="10.44586676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.2911443" y3="-1.51578111" z3="10.24112548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.05791845" y3="-0.13320256" z3="11.29545406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.58230929" y3="0.22729288" z3="9.22084477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.03009995" y3="-0.23439544" z3="8.4281215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.09203078" y3="1.19105926" z3="9.47992812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.98163578" y3="0.55770306" z3="8.69379988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.97437938" y3="0.49063535" z3="9.42084592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.95469365" y3="1.29658401" z3="7.84939244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7165,-2.6018,11.1978;-2.8229,-2.5847,11.8481;-4.6086,-2.6033,11.8507;-3.7076,-1.6705,10.604;-3.6971,-3.8267,10.2848;-4.6604,-3.9062,9.7478;-3.5854,-4.7538,10.8804;-2.5831,-3.7783,9.2463;-2.5518,-4.725,8.6681;-1.5936,-3.6712,9.727;-1.7826,-2.1593,7.6839;-1.2324,-.4486,5.937;-.2063,-.299,6.3342;-1.5854,.5536,5.6222;-1.1142,-1.3629,4.7069;-2.1116,-1.4752,4.2379;-.8184,-2.3632,5.0682;-.1041,-.9026,3.6515;-.0151,-1.6792,2.8653;.8972,-.8269,4.1205;-.4389,.4313,2.9811;-.4615,1.232,3.7415;-1.463,.3792,2.5634;.5439,.8145,1.8766;.5598,.0531,1.0746;.2837,1.7844,1.4152;1.5725,.896,2.2736;-.6759,-2.7044,7.7315;-2.136,-.9593,7.0265;-3.2084,-.7669,6.9291;-2.8407,-2.6964,8.398;.7648,-1.2278,10.8132;.7228,-1.8531,11.7247;1.4942,-.4155,10.9965;1.1481,-1.8548,9.9886;-.6097,-.6782,10.4459;-1.2911,-1.5158,10.2411;-1.0579,-.1332,11.2955;-.5823,.2273,9.2208;.0301,-.2344,8.4281;-.092,1.1911,9.4799;-1.9816,.5577,8.6938;-2.9744,.4906,9.4208;-1.9547,1.2966,7.8494;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603862134019</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">0.000367033873 0.000088799356 0.013480316418 0.004022992617</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020023727 0.000028371 0.000083496 0.000209342 0.000256698 0.000446133 0.000802039 0.001407475 0.001790294 0.002104363 0.002901083 0.003195922 0.004534049 0.004786285 0.005088384 0.007487867 0.008578988 0.008874095 0.010773194 0.011060210 0.012005765 0.014105423 0.018696368 0.019082247 0.021127533 0.023902870 0.025723913 0.027715760 0.032277824 0.033611683 0.033933835 0.037592050 0.039583085 0.042081239 0.044712303 0.045219755 0.050899488 0.051606077 0.052082813 0.052750862 0.055089925 0.055396058 0.058119166 0.059410503 0.062721358 0.064527080 0.066476155 0.067659916 0.070382406 0.075586920 0.076997318 0.080759848 0.082266586 0.085572046 0.087908712 0.091452371 0.099014978 0.101053979 0.103028174 0.106817524 0.113738957 0.114943842 0.118143207 0.127601809 0.132135762 0.142470682 0.146797674 0.147736293 0.152480407 0.154053369 0.155477781 0.158309881 0.172447606 0.173817920 0.175607610 0.192198834 0.193199967 0.203835157 0.205444932 0.207411392 0.217169383 0.224231056 0.238914210 0.253043967 0.257475353 0.296613959 0.318868887 0.358906479 0.365093593 0.413241797 0.430793404 0.498959145 0.545069738 0.563094873 0.614036978 0.637456523 0.650850158 0.683819254 0.749017131 0.758548163 0.772820502 0.787346905 0.789563541 0.792058862 0.794087453 0.796721304 0.818176102 0.821522081 0.826700164 0.833548025 0.839658518 0.843497075 0.859630846 0.865575790 0.892671733 0.896456432 0.902424478 0.908126873 0.921589073 0.925014262 0.933608207 0.946561970 0.958961391 0.989738265 1.459321311 1.555071063</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">115</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.71377156" y3="-2.59948411" z3="11.20048214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.8187354" y3="-2.58595685" z3="11.84910786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.60450819" y3="-2.5979439" z3="11.85538988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.70266002" y3="-1.66777855" z3="10.6070992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.70085312" y3="-3.82423646" z3="10.28689196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.66570451" y3="-3.90027106" z3="9.75206519">
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                        </atom>
                        <atom elementType="H" id="a7" x3="-3.59106975" y3="-4.75193261" z3="10.88195054">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-2.58897544" y3="-3.77955191" z3="9.2455455">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-2.56174106" y3="-4.72691594" z3="8.66768154">
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                        </atom>
                        <atom elementType="H" id="a10" x3="-1.59787916" y3="-3.67482539" z3="9.72367768">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.10900029" y3="-1.47961384" z3="4.2363023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.81476644" y3="-2.3637019" z3="5.06935078">
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                        </atom>
                        <atom elementType="C" id="a18" x3="-0.1013163" y3="-0.90108656" z3="3.65422541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.00667611" y3="-1.6787398" z3="2.86950187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.89842304" y3="-0.82038188" z3="4.12589979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.4395746" y3="0.43038447" z3="2.98042021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.47075611" y3="1.23204291" z3="3.73963197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.28388662" y3="1.78489885" z3="1.41575239">
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                        </atom>
                        <atom elementType="H" id="a27" x3="1.57294829" y3="0.90695748" z3="2.28432874">
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                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="-3.21201329" y3="-0.76813931" z3="6.9282488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.84544737" y3="-2.69750823" z3="8.39701459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.77028811" y3="-1.22522746" z3="10.80813638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.73219738" y3="-1.84953139" z3="11.7204266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.49820055" y3="-0.41068725" z3="10.9889956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.15362533" y3="-1.85168163" z3="9.98329218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.6064824" y3="-0.67997906" z3="10.44345088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.28614411" y3="-1.51969353" z3="10.24016639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.05488141" y3="-0.1359352" z3="11.29373549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.58338922" y3="0.22510581" z3="9.21815694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.02803428" y3="-0.23614447" z3="8.42426964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.09333826" y3="1.18955863" z3="9.47592873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.984261" y3="0.55377467" z3="8.69399693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.97565123" y3="0.48477714" z3="9.42288587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.95984159" y3="1.29378814" z3="7.85046148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7138,-2.5995,11.2005;-2.8187,-2.586,11.8491;-4.6045,-2.5979,11.8554;-3.7027,-1.6678,10.6071;-3.7009,-3.8242,10.2869;-4.6657,-3.9003,9.7521;-3.5911,-4.7519,10.882;-2.589,-3.7796,9.2455;-2.5617,-4.7269,8.6677;-1.5979,-3.6748,9.7237;-1.787,-2.1613,7.6829;-1.2356,-.4497,5.9369;-.2104,-.2975,6.3354;-1.5903,.5517,5.6209;-1.1127,-1.3643,4.7073;-2.109,-1.4796,4.2363;-.8148,-2.3637,5.0694;-.1013,-.9011,3.6542;-.0067,-1.6787,2.8695;.8984,-.8204,4.1259;-.4396,.4304,2.9804;-.4708,1.232,3.7396;-1.461,.372,2.5569;.5474,.8176,1.8809;.5733,.0546,1.0806;.2839,1.7849,1.4158;1.5729,.907,2.2843;-.6805,-2.707,7.7306;-2.1397,-.9611,7.0256;-3.212,-.7681,6.9282;-2.8454,-2.6975,8.397;.7703,-1.2252,10.8081;.7322,-1.8495,11.7204;1.4982,-.4107,10.989;1.1536,-1.8517,9.9833;-.6065,-.68,10.4435;-1.2861,-1.5197,10.2402;-1.0549,-.1359,11.2937;-.5834,.2251,9.2182;.028,-.2361,8.4243;-.0933,1.1896,9.4759;-1.9843,.5538,8.694;-2.9757,.4848,9.4229;-1.9598,1.2938,7.8505;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603863099264</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">0.000265684721 0.000060114519 0.015364809689 0.004733127466</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001693736840 0.001129157893</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020027436 0.000010816 0.000112791 0.000205876 0.000275933 0.000418980 0.000819075 0.001393614 0.001801944 0.002015709 0.002853719 0.003192106 0.004519185 0.004786866 0.005088169 0.007460151 0.008581691 0.008874487 0.010770331 0.011062356 0.012005450 0.013886286 0.018698203 0.019083135 0.020822537 0.023907147 0.025725142 0.027718016 0.032273536 0.033610577 0.033933096 0.037592478 0.039580944 0.042083033 0.044712388 0.045219837 0.050901877 0.051603528 0.052081661 0.052748673 0.055091929 0.055398057 0.058117494 0.059414171 0.062730618 0.064519097 0.066461733 0.067663690 0.070368936 0.075563383 0.076997202 0.080759255 0.082288041 0.085580914 0.087909014 0.091450461 0.099010667 0.101052075 0.103028847 0.106814217 0.113742461 0.114944361 0.118142753 0.127602217 0.132135952 0.142473455 0.146786816 0.147732638 0.152469147 0.154056948 0.155475092 0.158306450 0.172420486 0.173818150 0.175608204 0.192190169 0.193192620 0.203828359 0.205443774 0.207399018 0.217164013 0.224152812 0.238899955 0.252995742 0.257466187 0.296611207 0.318858593 0.358898685 0.365037847 0.413236333 0.430788715 0.498954244 0.545070178 0.563092252 0.614026692 0.637453710 0.650833359 0.683812672 0.749020017 0.758545270 0.772820192 0.787346741 0.789561241 0.792032386 0.794077929 0.796716636 0.818148950 0.821476874 0.826693571 0.833526998 0.839658101 0.843490342 0.859627223 0.865569522 0.892669846 0.896449195 0.902425211 0.908124487 0.921588707 0.924971388 0.933605836 0.946552712 0.958957230 0.989721558 1.459310810 1.555067451</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">116</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.70871365" y3="-2.60094837" z3="11.20209024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.81137413" y3="-2.58963679" z3="11.84747927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.59703672" y3="-2.59980999" z3="11.86012797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.69893047" y3="-1.66814144" z3="10.61045124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.70018679" y3="-3.82381386" z3="10.28619692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.66674749" y3="-3.89747898" z3="9.75421455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.58971772" y3="-4.75281055" z3="10.87910427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.5914915" y3="-3.77865937" z3="9.24166629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.56762972" y3="-4.72475724" z3="8.66182348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.59882834" y3="-3.67648527" z3="9.71692938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.79109678" y3="-2.15705278" z3="7.68176523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.24141006" y3="-0.44318017" z3="5.93733673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.21781601" y3="-0.28208889" z3="6.33694284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.60225569" y3="0.55440175" z3="5.61644981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.10988528" y3="-1.36298299" z3="4.7124642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.10402161" y3="-1.48512342" z3="4.23857954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.80850357" y3="-2.35906013" z3="5.08040569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.0971355" y3="-0.90013456" z3="3.66070657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.00429153" y3="-1.68115864" z3="2.88026691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.90039294" y3="-0.81216314" z3="4.13564753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.43966442" y3="0.4259887" z3="2.97903642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.47851623" y3="1.23086851" z3="3.73420512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.45876872" y3="0.35999878" z3="2.55160004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.54979916" y3="0.81335754" z3="1.88186886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.58368823" y3="0.04646691" z3="1.08601747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.28264338" y3="1.77639109" z3="1.41045263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.57282305" y3="0.9109204" z3="2.28899933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.68458189" y3="-2.70261031" z3="7.72723868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.14440643" y3="-0.95581031" z3="7.026607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.21683265" y3="-0.76277908" z3="6.93089612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.84869669" y3="-2.69459075" z3="8.39590578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.77093652" y3="-1.22964307" z3="10.80196725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.73404481" y3="-1.85550267" z3="11.71336795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.50048932" y3="-0.41644089" z3="10.98228034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.15110205" y3="-1.85559243" z3="9.97522221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.6061022" y3="-0.68168003" z3="10.44138597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.28702188" y3="-1.52023854" z3="10.23800746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.05190349" y3="-0.13864606" z3="11.29371068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.58466295" y3="0.22583101" z3="9.21774443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.02593455" y3="-0.23367072" z3="8.42238278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.09469139" y3="1.1898149" z3="9.47666912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.98634967" y3="0.55538171" z3="8.69592805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.97672439" y3="0.48537959" z3="9.42627871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.96280331" y3="1.29727788" z3="7.85395179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.7087,-2.6009,11.2021;-2.8114,-2.5896,11.8475;-4.597,-2.5998,11.8601;-3.6989,-1.6681,10.6105;-3.7002,-3.8238,10.2862;-4.6667,-3.8975,9.7542;-3.5897,-4.7528,10.8791;-2.5915,-3.7787,9.2417;-2.5676,-4.7248,8.6618;-1.5988,-3.6765,9.7169;-1.7911,-2.1571,7.6818;-1.2414,-.4432,5.9373;-.2178,-.2821,6.3369;-1.6023,.5544,5.6164;-1.1099,-1.363,4.7125;-2.104,-1.4851,4.2386;-.8085,-2.3591,5.0804;-.0971,-.9001,3.6607;.0043,-1.6812,2.8803;.9004,-.8122,4.1356;-.4397,.426,2.979;-.4785,1.2309,3.7342;-1.4588,.36,2.5516;.5498,.8134,1.8819;.5837,.0465,1.086;.2826,1.7764,1.4105;1.5728,.9109,2.289;-.6846,-2.7026,7.7272;-2.1444,-.9558,7.0266;-3.2168,-.7628,6.9309;-2.8487,-2.6946,8.3959;.7709,-1.2296,10.802;.734,-1.8555,11.7134;1.5005,-.4164,10.9823;1.1511,-1.8556,9.9752;-.6061,-.6817,10.4414;-1.287,-1.5202,10.238;-1.0519,-.1386,11.2937;-.5847,.2258,9.2177;.0259,-.2337,8.4224;-.0947,1.1898,9.4767;-1.9863,.5554,8.6959;-2.9767,.4854,9.4263;-1.9628,1.2973,7.854;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603862123537</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">0.000243851472 0.000048595487 0.016052686694 0.005102110309</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001845385624 0.001230257083</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.020028910 0.000059364 0.000106137 0.000168207 0.000175450 0.000446792 0.000888582 0.001349876 0.001624279 0.001860803 0.002763773 0.003201849 0.004492786 0.004786157 0.005069543 0.007439371 0.008584937 0.008876563 0.010709031 0.011076312 0.011995117 0.013133485 0.018696696 0.019083707 0.020260030 0.023912124 0.025724001 0.027713885 0.032268657 0.033609961 0.033935067 0.037593448 0.039578278 0.042083854 0.044713813 0.045219656 0.050901690 0.051604875 0.052077675 0.052748210 0.055088302 0.055397887 0.058119350 0.059414315 0.062733702 0.064505688 0.066441300 0.067673005 0.070328508 0.075503300 0.076999686 0.080758454 0.082326131 0.085597502 0.087886929 0.091448306 0.098995371 0.101047375 0.103030131 0.106816996 0.113752413 0.114945341 0.118141617 0.127603701 0.132133986 0.142474016 0.146749788 0.147728253 0.152450636 0.154072606 0.155470681 0.158299614 0.172375543 0.173818228 0.175605868 0.192180007 0.193176557 0.203822525 0.205444085 0.207379161 0.217150015 0.223867013 0.238868380 0.252927513 0.257423682 0.296556326 0.318789544 0.358883563 0.364762106 0.413232178 0.430772258 0.498949307 0.545066890 0.563088268 0.613963861 0.637427235 0.650752723 0.683803441 0.749013794 0.758543436 0.772816911 0.787344572 0.789550154 0.791980035 0.794079649 0.796710255 0.818001508 0.821330338 0.826683731 0.833496342 0.839658042 0.843481066 0.859573749 0.865543628 0.892669554 0.896469706 0.902424373 0.908115656 0.921589419 0.924792939 0.933653232 0.946544352 0.958945386 0.989716002 1.459312597 1.555073184</array>
            </module>
            <module dictRef="cc:irc" id="irc">
               <module id="irc-center">
                  <molecule cmlx:templateRef="atom" id="irc-center.0">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.71301211" y3="-2.60092165" z3="11.20064227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.81781043" y3="-2.58654437" z3="11.84900416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.60355672" y3="-2.60054214" z3="11.85578106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.70312447" y3="-1.66912159" z3="10.60745776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.69900492" y3="-3.82536473" z3="10.28673019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.66384539" y3="-3.90218519" z3="9.75203247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.5882046" y3="-4.75310684" z3="10.88151559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.58731841" y3="-3.77927148" z3="9.24530764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.55950368" y3="-4.72622378" z3="8.66689191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.59626755" y3="-3.67420103" z3="9.72342321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-1.78667917" y3="-2.16028086" z3="7.68290351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.23610587" y3="-0.44883141" z3="5.93673025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-0.21042652" y3="-0.29814158" z3="6.33463714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.58990014" y3="0.55312032" z3="5.62158981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.1153373" y3="-1.36313875" z3="4.70667412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.11203776" y3="-1.47608808" z3="4.23582222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.81955967" y3="-2.36335737" z3="5.06816464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.10324605" y3="-0.90185443" z3="3.65350088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.01023091" y3="-1.6795756" z3="2.86871101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.89662439" y3="-0.82315227" z3="4.12511346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.43907586" y3="0.43018146" z3="2.97979484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.46967091" y3="1.23155286" z3="3.73911355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-1.46013775" y3="0.3732496" z3="2.55561678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.54919869" y3="0.81628278" z3="1.88107522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.57526024" y3="0.0531078" z3="1.08125003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.28682084" y3="1.78344238" z3="1.41533986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="1.57429059" y3="0.90511996" z3="2.28518862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-0.68012998" y3="-2.70575524" z3="7.72982927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-2.13987688" y3="-0.96004589" z3="7.02584904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-3.21222307" y3="-0.76707983" z3="6.92905982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-2.84461599" y3="-2.69686845" z3="8.3975008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.76889352" y3="-1.22545604" z3="10.80918965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="0.72980163" y3="-1.84987904" z3="11.72140224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.49725014" y3="-0.41135734" z3="10.99056717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.15237839" y3="-1.85213643" z3="9.98457124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.60741079" y3="-0.67932985" z3="10.44372571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.28741266" y3="-1.51868003" z3="10.24006454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-1.0559849" y3="-0.13506273" z3="11.29377606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.58337385" y3="0.22584017" z3="9.21848095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.02806165" y3="-0.2355743" z3="8.42474289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.09311685" y3="1.19005152" z3="9.47646626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.98401466" y3="0.55511215" z3="8.69403509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-2.97553325" y3="0.48651428" z3="9.42274401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.95919275" y3="1.29494038" z3="7.85035593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:-3.713,-2.6009,11.2006;-2.8178,-2.5865,11.849;-4.6036,-2.6005,11.8558;-3.7031,-1.6691,10.6075;-3.699,-3.8254,10.2867;-4.6638,-3.9022,9.752;-3.5882,-4.7531,10.8815;-2.5873,-3.7793,9.2453;-2.5595,-4.7262,8.6669;-1.5963,-3.6742,9.7234;-1.7867,-2.1603,7.6829;-1.2361,-.4488,5.9367;-.2104,-.2981,6.3346;-1.5899,.5531,5.6216;-1.1153,-1.3631,4.7067;-2.112,-1.4761,4.2358;-.8196,-2.3634,5.0682;-.1032,-.9019,3.6535;-.0102,-1.6796,2.8687;.8966,-.8232,4.1251;-.4391,.4302,2.9798;-.4697,1.2316,3.7391;-1.4601,.3732,2.5556;.5492,.8163,1.8811;.5753,.0531,1.0813;.2868,1.7834,1.4153;1.5743,.9051,2.2852;-.6801,-2.7058,7.7298;-2.1399,-.96,7.0258;-3.2122,-.7671,6.9291;-2.8446,-2.6969,8.3975;.7689,-1.2255,10.8092;.7298,-1.8499,11.7214;1.4973,-.4114,10.9906;1.1524,-1.8521,9.9846;-.6074,-.6793,10.4437;-1.2874,-1.5187,10.2401;-1.056,-.1351,11.2938;-.5834,.2258,9.2185;.0281,-.2356,8.4247;-.0931,1.1901,9.4765;-1.984,.5551,8.694;-2.9755,.4865,9.4227;-1.9592,1.2949,7.8504;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-774.603863341823</scalar>
                  <scalar dictRef="cc:ircStep" id="step">0</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">FORWARD</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">BACKWARD</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module dictRef="cc:vibrations">
                     <array dataType="xsd:integer" dictRef="x:serial" size="126">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="126">-147.47074023 25.56690039 33.28792477 40.80249107 47.51847766 53.49868821 67.97225656 76.58335705 79.45451516 98.43315465 110.87346588 127.08283619 139.93599704 175.01018670 209.08291320 211.08278100 233.02340886 244.92304801 262.10528999 277.33396540 287.97245001 293.43670275 322.19836653 326.78436875 355.84275632 370.53554003 417.07137515 450.12347083 490.95843706 580.58168604 679.15927949 708.86099741 740.25457500 748.04608583 768.78759157 784.31927669 791.58014515 803.51479981 850.02635106 860.11454354 874.77334122 884.75997425 897.40839897 930.13156312 937.57791290 979.00406294 985.98562208 1007.62952384 1013.20467215 1034.83440653 1062.17842621 1081.47644533 1091.41037888 1110.31987556 1119.87432217 1132.07618352 1139.40483020 1144.13032003 1157.56194874 1191.52662721 1194.22259592 1212.79922539 1243.63272880 1256.60452497 1271.51150687 1279.99110638 1311.07518543 1312.55166148 1318.44955857 1320.08687904 1326.23941899 1342.46955645 1350.38297569 1380.18632072 1381.95107597 1399.96550311 1404.56191502 1410.13355392 1412.13026115 1422.66987953 1426.30675857 1432.07249289 1456.72133759 1464.16832514 1473.01363662 1476.00559017 1478.14225770 1484.81996805 1487.12037296 1489.89941562 1490.66245461 1491.88589292 1494.74495804 1501.26932024 1503.62237024 1520.19018649 1526.92877448 1704.49991196 1754.83046760 2848.52427772 2978.12028852 2982.57676050 2991.58568420 2999.23337846 3005.27932061 3013.47543547 3014.93783953 3016.67591803 3023.46198939 3028.45600124 3036.07304820 3049.15271215 3061.20986466 3063.77172058 3078.57572922 3083.04811786 3087.23845661 3096.38241182 3100.61180806 3102.15288223 3106.70674598 3109.93613237 3113.67689082 3127.79570571 3164.34224900 3188.72218557</array>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="2.90483305" y3="-2.52704265" z3="0.01664305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.77017705" y3="-2.20553053" z3="0.03496297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.00334378" y3="-1.83247307" z3="0.73465696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.58428241" y3="-3.29499713" z3="-0.08799055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.60044384" y3="-1.55806291" z3="-1.34243838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="1.57144161" y3="-1.30852006" z3="-2.05918322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.39116022" y3="-1.80248364" z3="-1.8079879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:4.3023,.7239,-.7752;4.6313,.0109,.0028;5.157,.9,-1.454;3.4879,.2382,-1.3418;3.8197,2.0288,-.1434;3.6326,2.7787,-.9342;4.5996,2.4512,.52;2.5352,1.8629,.6598;2.2742,2.8121,1.1725;2.6549,1.1009,1.4515;.4088,.8458,.276;-1.8399,-.0454,-.38;-1.8167,-.8274,.408;-2.3161,-.5175,-1.2625;-2.7318,1.0944,.1387;-2.841,1.8623,-.6527;-2.1972,1.5751,.9763;-4.1188,.6619,.6242;-4.636,1.5312,1.0783;-3.9999,-.0814,1.4377;-5.023,.0702,-.4589;-4.5539,-.8379,-.8772;-5.0988,.7882,-1.2983;-6.4228,-.2742,.046;-6.9386,.623,.4357;-7.0526,-.7041,-.7538;-6.3757,-1.0107,.869;.2904,.702,1.4964;-.437,.3577,-.7455;-.2718,.7767,-1.7423;1.5219,1.4949,-.2315;2.2523,-2.3914,2.0926;3.2771,-2.2565,2.4866;1.9713,-3.4517,2.2439;1.571,-1.766,2.6964;2.1577,-1.9871,.6251;2.4117,-.9222,.526;2.9048,-2.527,.0166;.7702,-2.2055,.035;.0033,-1.8325,.7347;.5843,-3.295,-.088;.6004,-1.5581,-1.3424;1.5714,-1.3085,-2.0592;-.3912,-1.8025,-1.808;</scalar>
</formula>
</molecule>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="4.30230471" y3="0.72394652" z3="-0.77523452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="4.63129233" y3="0.01091243" z3="0.00278567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="5.15701546" y3="0.89998421" z3="-1.45402531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="3.48786476" y3="0.23819447" z3="-1.34175857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="3.81966988" y3="2.02877513" z3="-0.14342894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="3.6326102" y3="2.77871678" z3="-0.9341984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="4.59955497" y3="2.45121223" z3="0.51995477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="2.53519138" y3="1.86285749" z3="0.6597639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="2.27416709" y3="2.81205961" z3="1.17253941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="2.65486243" y3="1.10090194" z3="1.45154586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="0.40878059" y3="0.84583401" z3="0.27596589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.83994459" y3="-0.04538851" z3="-0.37998282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.81668888" y3="-0.82742872" z3="0.40800687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-2.31606784" y3="-0.51747696" z3="-1.26249645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.7318349" y3="1.09437668" z3="0.13871553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.84096165" y3="1.86228302" z3="-0.65266434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.19717709" y3="1.57514207" z3="0.97633284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-4.11875206" y3="0.66193189" z3="0.62424421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-4.63599668" y3="1.53123378" z3="1.07830301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-3.99990958" y3="-0.08141711" z3="1.43767034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-5.02299219" y3="0.07022544" z3="-0.458906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-4.55386808" y3="-0.83789491" z3="-0.87716081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-5.09875445" y3="0.78818687" z3="-1.29826714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-6.42277707" y3="-0.27416964" z3="0.04600978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-6.93863356" y3="0.62297527" z3="0.4357003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-7.05259798" y3="-0.70405206" z3="-0.75378768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-6.37574252" y3="-1.0106835" z3="0.86902142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="0.29044456" y3="0.70199494" z3="1.49641759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-0.43701134" y3="0.35771426" z3="-0.74550771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.27176482" y3="0.77670877" z3="-1.74233648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="1.52186133" y3="1.49493075" z3="-0.23150876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="2.25229311" y3="-2.39139908" z3="2.09263806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="3.27706229" y3="-2.25650392" z3="2.48661205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.97132525" y3="-3.45174229" z3="2.2439233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.57103673" y3="-1.76595919" z3="2.6963757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="2.15767151" y3="-1.9870979" z3="0.62511683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="2.41167604" y3="-0.92217905" z3="0.52602758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="2.90483305" y3="-2.52704265" z3="0.01664305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.77017705" y3="-2.20553053" z3="0.03496297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.00334378" y3="-1.83247307" z3="0.73465696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.58428241" y3="-3.29499713" z3="-0.08799055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.60044384" y3="-1.55806291" z3="-1.34243838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="1.57144161" y3="-1.30852006" z3="-2.05918322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.39116022" y3="-1.80248364" z3="-1.8079879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a11 a31" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                     </bondArray>
                     <formula concise="C14H27O3">
                        <atomArray count="14 27 3" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">216.148</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,1,21,5,18,15,12,29,8,11,28,31;32,36,39,42,43/CRV:8.3,10.3,11.1;4.3,5.1/rA:44nCHHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HOCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s11;s11s12;s29;s8s11;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;/rC:4.3023,.7239,-.7752;4.6313,.0109,.0028;5.157,.9,-1.454;3.4879,.2382,-1.3418;3.8197,2.0288,-.1434;3.6326,2.7787,-.9342;4.5996,2.4512,.52;2.5352,1.8629,.6598;2.2742,2.8121,1.1725;2.6549,1.1009,1.4515;.4088,.8458,.276;-1.8399,-.0454,-.38;-1.8167,-.8274,.408;-2.3161,-.5175,-1.2625;-2.7318,1.0944,.1387;-2.841,1.8623,-.6527;-2.1972,1.5751,.9763;-4.1188,.6619,.6242;-4.636,1.5312,1.0783;-3.9999,-.0814,1.4377;-5.023,.0702,-.4589;-4.5539,-.8379,-.8772;-5.0988,.7882,-1.2983;-6.4228,-.2742,.046;-6.9386,.623,.4357;-7.0526,-.7041,-.7538;-6.3757,-1.0107,.869;.2904,.702,1.4964;-.437,.3577,-.7455;-.2718,.7767,-1.7423;1.5219,1.4949,-.2315;2.2523,-2.3914,2.0926;3.2771,-2.2565,2.4866;1.9713,-3.4517,2.2439;1.571,-1.766,2.6964;2.1577,-1.9871,.6251;2.4117,-.9222,.526;2.9048,-2.527,.0166;.7702,-2.2055,.035;.0033,-1.8325,.7347;.5843,-3.295,-.088;.6004,-1.5581,-1.3424;1.5714,-1.3085,-2.0592;-.3912,-1.8025,-1.808;</scalar>
</formula>
</molecule>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermo">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                     <list cmlx:templateRef="state"/>
                     <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.603863341823</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.393330360263</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-774.210532981559</scalar>
                     <scalar cmlx:templateRef="thermal-tr" dataType="xsd:double" dictRef="cc:ethermo.trans" units="nonsi:hartree">0.001416276854</scalar>
                     <scalar cmlx:templateRef="thermal-rot" dataType="xsd:double" dictRef="cc:ethermo.rot" units="nonsi:hartree">0.001416276854</scalar>
                     <scalar cmlx:templateRef="thermal-vib" dataType="xsd:double" dictRef="cc:ethermo.vib" units="nonsi:hartree">0.411418377708</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.415195115985</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-774.188668225838</scalar>
                     <scalar cmlx:templateRef="entropy-el" dataType="xsd:double" dictRef="cc:s.elect" units="nonsi2:hartree.K-1">0.000000000000</scalar>
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               <bondArray>
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                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
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                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
               </bondArray>
               <formula concise="C14H27O3">
                  <atomArray count="14 27 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.148</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/C10H19O2.C4H8O/c1-3-5-6-7-8-10(11)12-9-4-2;1-2-3-4-5/h8H,3-7,9H2,1-2H3;4H,2-3H2,1H3">
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</formula>
</molecule>
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            </module>
         </module>
      </module>
   </module>
</module>
