<?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="-3.81559077" y3="-5.47450837" z3="10.64955031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.80656806" y3="-5.24666057" z3="11.08620348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.1714827" y3="-5.85292177" z3="11.46297707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.95346227" y3="-6.29625834" z3="9.92320347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.20516983" y3="-4.24756349" z3="9.97787756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.22122793" y3="-4.49848243" z3="9.54821856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.04160056" y3="-3.44452275" z3="10.71964492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.07567806" y3="-3.70397751" z3="8.84705489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.06909199" y3="-3.41614299" z3="9.24118049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.21238589" y3="-4.49223725" z3="8.08467547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.52629836" y3="-2.75283746" z3="7.31134783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.97853031" y3="-1.52991305" z3="5.75052227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.44394037" y3="-1.99390712" z3="4.85212031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.07385671" y3="-2.13107597" z3="5.97052871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.52432466" y3="-0.11090102" z3="5.41066449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.04199431" y3="0.31267684" z3="6.30936088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.41141577" y3="0.51724917" z3="5.18649534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.4495897" y3="-0.04104044" z3="4.23701657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.0136092" y3="-0.49992307" z3="3.3398387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="1.33784713" y3="-0.65750922" z3="4.47459839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.90192234" y3="1.37871473" z3="3.89591707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.35877753" y3="1.83500701" z3="4.7939867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.01439638" y3="1.9965603" z3="3.65857498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.88985826" y3="1.44228568" z3="2.73273031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.44737605" y3="1.01807488" z3="1.81250804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.19802217" y3="2.48031839" z3="2.5109273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.80230634" y3="0.86058004" z3="2.95776788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-2.24157359" y3="-3.90248945" z3="6.98207013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.89478351" y3="-1.54696455" z3="6.94397199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.46332931" y3="-0.63263914" z3="7.15310042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.5404379" y3="-2.55156632" z3="8.26162989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.71763836" y3="1.6684094" z3="10.40796128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.79626103" y3="1.43092123" z3="10.46162555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.62184407" y3="2.74829767" z3="10.18950841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.29151613" y3="1.49181516" z3="11.41376607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-1.01744203" y3="0.81488757" z3="9.35329745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.44055183" y3="1.03113989" z3="8.35597463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.05212308" y3="1.07959745" z3="9.28975294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.12610028" y3="-0.68197403" z3="9.61255672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.17638583" y3="-1.0192745" z3="9.62347885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.70308804" y3="-0.90298574" z3="10.61849905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.33049238" y3="-1.51980604" z3="8.60993905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.73159742" y3="-1.10698366" z3="8.13430174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.48450616" y3="-2.62208183" z3="8.7354467">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" 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 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" 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 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:-3.8156,-5.4745,10.6496;-4.8066,-5.2467,11.0862;-3.1715,-5.8529,11.463;-3.9535,-6.2963,9.9232;-3.2052,-4.2476,9.9779;-2.2212,-4.4985,9.5482;-3.0416,-3.4445,10.7196;-4.0757,-3.704,8.8471;-5.0691,-3.4161,9.2412;-4.2124,-4.4922,8.0847;-2.5263,-2.7528,7.3113;-.9785,-1.5299,5.7505;-1.4439,-1.9939,4.8521;-.0739,-2.1311,5.9705;-.5243,-.1109,5.4107;-.042,.3127,6.3094;-1.4114,.5172,5.1865;.4496,-.041,4.237;-.0136,-.4999,3.3398;1.3378,-.6575,4.4746;.9019,1.3787,3.8959;1.3588,1.835,4.794;.0144,1.9966,3.6586;1.8899,1.4423,2.7327;1.4474,1.0181,1.8125;2.198,2.4803,2.5109;2.8023,.8606,2.9578;-2.2416,-3.9025,6.9821;-1.8948,-1.547,6.944;-2.4633,-.6326,7.1531;-3.5404,-2.5516,8.2616;-1.7176,1.6684,10.408;-2.7963,1.4309,10.4616;-1.6218,2.7483,10.1895;-1.2915,1.4918,11.4138;-1.0174,.8149,9.3533;-1.4406,1.0311,8.356;.0521,1.0796,9.2898;-1.1261,-.682,9.6126;-2.1764,-1.0193,9.6235;-.7031,-.903,10.6185;-.3305,-1.5198,8.6099;.7316,-1.107,8.1343;-.4845,-2.6221,8.7354;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604960797597</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">0.002677264119 0.000347126916 0.027302603375 0.008703076269</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">-0.009976519 0.000072470 0.000134688 0.000167032 0.000220644 0.000353749 0.000432801 0.000572600 0.000921386 0.001268003 0.001544880 0.001948839 0.002579515 0.002937706 0.003074190 0.003180333 0.004468503 0.006048657 0.006849713 0.007531255 0.009087349 0.009557368 0.012357835 0.016028898 0.020042420 0.021530907 0.026360873 0.026724451 0.027984520 0.028875341 0.029681708 0.031028238 0.034285141 0.036904276 0.038129072 0.038255149 0.039388495 0.043081928 0.047396856 0.049986449 0.050848465 0.051738648 0.058682705 0.060359036 0.061591163 0.066079145 0.066987869 0.067672128 0.071709338 0.072807826 0.075021047 0.077897214 0.078903128 0.080575893 0.082105791 0.083340205 0.085634025 0.093711150 0.100267263 0.104660429 0.112083809 0.113208016 0.113427609 0.117445317 0.119644609 0.123980859 0.128877945 0.134301820 0.145433974 0.145761179 0.147636704 0.154306569 0.155872135 0.161516345 0.165120341 0.183194235 0.189490221 0.191862915 0.192546543 0.203634481 0.209865626 0.215739426 0.236311572 0.239990771 0.255331430 0.270368763 0.309107095 0.335486342 0.356346797 0.423054112 0.438290369 0.506017023 0.536479722 0.555136924 0.580605865 0.590093832 0.616468540 0.638478778 0.751012257 0.752632843 0.758511727 0.762007570 0.766874118 0.778810176 0.782021281 0.787100451 0.792859108 0.794045101 0.795998184 0.807983554 0.819382996 0.825952800 0.832030317 0.838714300 0.864009238 0.877733299 0.881766134 0.883661024 0.889288618 0.917210554 0.918896710 0.925372256 0.940454555 0.969088543 1.410858682 1.592489668</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="-3.81116518" y3="-5.46826684" z3="10.6550045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.80262275" y3="-5.24352669" z3="11.09228734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.16584388" y3="-5.84637537" z3="11.46767994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.94734073" y3="-6.28935003" z3="9.92755443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.20418468" y3="-4.23914743" z3="9.98410465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.22001023" y3="-4.48754075" z3="9.55370552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.04304436" y3="-3.43614273" z3="10.72663315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.07610424" y3="-3.69785627" z3="8.85294023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.07018106" y3="-3.41268834" z3="9.24802738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.21146322" y3="-4.48860498" z3="8.09271225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.53129185" y3="-2.74796138" z3="7.30957759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.98970795" y3="-1.52773333" z3="5.73918882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.44266876" y3="-1.99345469" z3="4.83509988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.0864846" y3="-2.12803461" z3="5.96966333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.53277285" y3="-0.10909756" z3="5.40078748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.05758076" y3="0.31837059" z3="6.30156051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.41841951" y3="0.51832507" z3="5.16936668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.44974791" y3="-0.03963501" z3="4.23411312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.0076939" y3="-0.49833015" z3="3.33395526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="1.33614457" y3="-0.6565523" z3="4.47761512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.90502137" y3="1.37990863" z3="3.89586455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.36054321" y3="1.83464637" z3="4.79544552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.01891325" y3="1.99927506" z3="3.65722749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.89557292" y3="1.44363501" z3="2.73488786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.45432298" y3="1.02135591" z3="1.81319576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.2056102" y3="2.48154872" z3="2.515123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.80676628" y3="0.86033454" z3="2.9608937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-2.23517017" y3="-3.90154814" z3="6.99740404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.92208611" y3="-1.5433557" z3="6.91871935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.48241887" y3="-0.62644173" z3="7.13662028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.54559991" y3="-2.5457302" z3="8.26468103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.72600898" y3="1.65678053" z3="10.40708279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.80376331" y3="1.41287788" z3="10.44851131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.63412338" y3="2.7367721" z3="10.18788505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.31013208" y3="1.48436756" z3="11.41796605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-1.0089321" y3="0.80655226" z3="9.36101913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.42013001" y3="1.02045125" z3="8.35826487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.06036805" y3="1.07598039" z3="9.31155878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.11728848" y3="-0.69084385" z3="9.61696143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.16637161" y3="-1.03154393" z3="9.61417611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.70540717" y3="-0.91523491" z3="10.6267261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.30970675" y3="-1.52378638" z3="8.62414067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.74204508" y3="-1.10702299" z3="8.13904996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.47769816" y3="-2.62598823" z3="8.71739083">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" 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 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" 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 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:-3.8112,-5.4683,10.655;-4.8026,-5.2435,11.0923;-3.1658,-5.8464,11.4677;-3.9473,-6.2894,9.9276;-3.2042,-4.2391,9.9841;-2.22,-4.4875,9.5537;-3.043,-3.4361,10.7266;-4.0761,-3.6979,8.8529;-5.0702,-3.4127,9.248;-4.2115,-4.4886,8.0927;-2.5313,-2.748,7.3096;-.9897,-1.5277,5.7392;-1.4427,-1.9935,4.8351;-.0865,-2.128,5.9697;-.5328,-.1091,5.4008;-.0576,.3184,6.3016;-1.4184,.5183,5.1694;.4497,-.0396,4.2341;-.0077,-.4983,3.334;1.3361,-.6566,4.4776;.905,1.3799,3.8959;1.3605,1.8346,4.7954;.0189,1.9993,3.6572;1.8956,1.4436,2.7349;1.4543,1.0214,1.8132;2.2056,2.4815,2.5151;2.8068,.8603,2.9609;-2.2352,-3.9015,6.9974;-1.9221,-1.5434,6.9187;-2.4824,-.6264,7.1366;-3.5456,-2.5457,8.2647;-1.726,1.6568,10.4071;-2.8038,1.4129,10.4485;-1.6341,2.7368,10.1879;-1.3101,1.4844,11.418;-1.0089,.8066,9.361;-1.4201,1.0205,8.3583;.0604,1.076,9.3116;-1.1173,-.6908,9.617;-2.1664,-1.0315,9.6142;-.7054,-.9152,10.6267;-.3097,-1.5238,8.6241;.742,-1.107,8.139;-.4777,-2.626,8.7174;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604877075244</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">0.001620424503 0.000274600313 0.023045291106 0.008701171568</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">-0.007973061 -0.000344876 0.000119073 0.000166632 0.000220806 0.000333685 0.000425109 0.000480889 0.000921542 0.001262150 0.001521402 0.001935887 0.002578340 0.002931072 0.003069623 0.003133199 0.004471077 0.005961076 0.006825533 0.007529295 0.009086872 0.009558291 0.012350869 0.016029820 0.020041894 0.021529180 0.026360086 0.026723630 0.027975816 0.028875406 0.029673295 0.031024052 0.034264812 0.036903857 0.038124675 0.038255213 0.039387480 0.043081932 0.047396934 0.049987076 0.050848466 0.051739560 0.058682601 0.060359212 0.061590643 0.066077732 0.066987761 0.067671721 0.071700352 0.072808048 0.075021071 0.077897426 0.078902921 0.080574091 0.082105800 0.083337820 0.085626152 0.093711128 0.100263983 0.104658584 0.112083825 0.113207976 0.113427568 0.117445076 0.119644572 0.123979695 0.128878132 0.134301619 0.145433573 0.145761179 0.147636552 0.154306476 0.155872136 0.161516204 0.165120316 0.183194120 0.189490001 0.191863802 0.192546859 0.203634526 0.209883411 0.215743940 0.236327083 0.240020560 0.255339925 0.270374903 0.309120081 0.335486230 0.356346335 0.423055889 0.438293693 0.506025953 0.536493874 0.555140220 0.580606463 0.590094520 0.616470817 0.638486953 0.751124071 0.752671975 0.758512028 0.762010639 0.766875091 0.778865520 0.782021728 0.787102597 0.792869924 0.794058469 0.795998438 0.807985272 0.819382984 0.825952421 0.832030159 0.838725138 0.864009190 0.877737831 0.881766853 0.883661633 0.889288679 0.917222253 0.918896994 0.925375661 0.940454133 0.969121059 1.411143132 1.592619801</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="-3.80620404" y3="-5.45751852" z3="10.66257695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.7989573" y3="-5.23612783" z3="11.09866345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.16038356" y3="-5.83292694" z3="11.47613647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.9386682" y3="-6.27946943" z3="9.93541031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.20292584" y3="-4.22674424" z3="9.99132448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.21726831" y3="-4.47210553" z3="9.56266787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.04599272" y3="-3.42242425" z3="10.73342514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.07518635" y3="-3.6903167" z3="8.85792515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.07021245" y3="-3.40658772" z3="9.25194297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.20830838" y3="-4.48403314" z3="8.10035486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.53447693" y3="-2.74292213" z3="7.30775091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.9979199" y3="-1.52602038" z3="5.72929421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.44526056" y3="-1.99448797" z3="4.82401738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.09493713" y3="-2.12471207" z3="5.96478856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.54162054" y3="-0.10764141" z3="5.38890419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.07314652" y3="0.32464114" z3="6.29081663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.42705925" y3="0.51722584" z3="5.14995646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.44868385" y3="-0.03905245" z3="4.22877531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.00287647" y3="-0.49763326" z3="3.32561651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="1.33316485" y3="-0.65625366" z3="4.47848255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.90701143" y3="1.38034935" z3="3.89388038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.35883825" y3="1.83367256" z3="4.79606595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.02271041" y3="2.00095551" z3="3.65174777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.90313101" y3="1.4443411" z3="2.73767028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.4655142" y3="1.02436864" z3="1.81318594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.21589203" y3="2.48213178" z3="2.52113719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.81232354" y3="0.85919413" z3="2.96698899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-2.23295651" y3="-3.89778562" z3="7.00430857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.93622274" y3="-1.53991935" z3="6.90343257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.49191744" y3="-0.6213264" z3="7.12504672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.54737557" y3="-2.53909467" z3="8.26616192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.73753233" y3="1.63945368" z3="10.41100538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.81454888" y3="1.39018511" z3="10.43823542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.64799396" y3="2.72055557" z3="10.1965969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.33317737" y3="1.46541849" z3="11.42627327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-1.00415454" y3="0.79670428" z3="9.370303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.40498554" y3="1.01193461" z3="8.36369476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.0643732" y3="1.07155515" z3="9.33408535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.10991789" y3="-0.70222766" z3="9.61838162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.15785929" y3="-1.04562757" z3="9.6078874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.70284793" y3="-0.93237204" z3="10.62856837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.29726641" y3="-1.5267639" z3="8.62426032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.74881005" y3="-1.10270915" z3="8.13616511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.46865377" y3="-2.62849568" z3="8.69845933">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" 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 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" 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 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:-3.8062,-5.4575,10.6626;-4.799,-5.2361,11.0987;-3.1604,-5.8329,11.4761;-3.9387,-6.2795,9.9354;-3.2029,-4.2267,9.9913;-2.2173,-4.4721,9.5627;-3.046,-3.4224,10.7334;-4.0752,-3.6903,8.8579;-5.0702,-3.4066,9.2519;-4.2083,-4.484,8.1004;-2.5345,-2.7429,7.3078;-.9979,-1.526,5.7293;-1.4453,-1.9945,4.824;-.0949,-2.1247,5.9648;-.5416,-.1076,5.3889;-.0731,.3246,6.2908;-1.4271,.5172,5.15;.4487,-.0391,4.2288;-.0029,-.4976,3.3256;1.3332,-.6563,4.4785;.907,1.3803,3.8939;1.3588,1.8337,4.7961;.0227,2.001,3.6517;1.9031,1.4443,2.7377;1.4655,1.0244,1.8132;2.2159,2.4821,2.5211;2.8123,.8592,2.967;-2.233,-3.8978,7.0043;-1.9362,-1.5399,6.9034;-2.4919,-.6213,7.125;-3.5474,-2.5391,8.2662;-1.7375,1.6395,10.411;-2.8145,1.3902,10.4382;-1.648,2.7206,10.1966;-1.3332,1.4654,11.4263;-1.0042,.7967,9.3703;-1.405,1.0119,8.3637;.0644,1.0716,9.3341;-1.1099,-.7022,9.6184;-2.1579,-1.0456,9.6079;-.7028,-.9324,10.6286;-.2973,-1.5268,8.6243;.7488,-1.1027,8.1362;-.4687,-2.6285,8.6985;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604888912709</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">0.000698699980 0.000090331667 0.029079846994 0.008701490846</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">-0.008340748 0.000064318 0.000141388 0.000169325 0.000221096 0.000354812 0.000435319 0.000562837 0.000921499 0.001263564 0.001536755 0.001955953 0.002578539 0.002935765 0.003072337 0.003156518 0.004474464 0.005967994 0.006823653 0.007528550 0.009087116 0.009558237 0.012349599 0.016029568 0.020043514 0.021530463 0.026359978 0.026723684 0.027981263 0.028875396 0.029674610 0.031023997 0.034273955 0.036904445 0.038124226 0.038255235 0.039387409 0.043082130 0.047396879 0.049986730 0.050848430 0.051738511 0.058682046 0.060358874 0.061591418 0.066079180 0.066988134 0.067671925 0.071707262 0.072808021 0.075021116 0.077897809 0.078903661 0.080578647 0.082106028 0.083343787 0.085633405 0.093711127 0.100270337 0.104663611 0.112083817 0.113207991 0.113427573 0.117445843 0.119644575 0.123983276 0.128878227 0.134301848 0.145439280 0.145761441 0.147636418 0.154307199 0.155872112 0.161516109 0.165120303 0.183193994 0.189496529 0.191863844 0.192547176 0.203643301 0.209882721 0.215746124 0.236325607 0.240014900 0.255352511 0.270381044 0.309125091 0.335485914 0.356349867 0.423056583 0.438293391 0.506027630 0.536494694 0.555141669 0.580608323 0.590094852 0.616483134 0.638490323 0.751124541 0.752671571 0.758512444 0.762010792 0.766875307 0.778865375 0.782022062 0.787102418 0.792869964 0.794057366 0.795998440 0.807987600 0.819383127 0.825952252 0.832030652 0.838731684 0.864009546 0.877738160 0.881769397 0.883663458 0.889288409 0.917237597 0.918898249 0.925376258 0.940453816 0.969117753 1.411294798 1.592620151</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="-3.79981153" y3="-5.44195076" z3="10.67171539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.79392592" y3="-5.22252223" z3="11.10566782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.15341518" y3="-5.81109327" z3="11.48770883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.92816179" y3="-6.26766018" z3="9.94806843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.20063443" y3="-4.21177132" z3="9.99574351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.21366696" y3="-4.45517625" z3="9.56888766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.04719317" y3="-3.40384983" z3="10.73463731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.07399958" y3="-3.6833381" z3="8.85942522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.06976622" y3="-3.39978741" z3="9.25158827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.20502136" y3="-4.48102135" z3="8.10566878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.53493518" y3="-2.73990645" z3="7.30549016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.00136586" y3="-1.52519495" z3="5.72208225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.45252047" y3="-1.99274296" z3="4.8184666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.09874965" y3="-2.12532731" z3="5.95446754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.54442533" y3="-0.10715402" z3="5.38109818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.0781334" y3="0.32541897" z3="6.28387528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.42938582" y3="0.51726915" z3="5.13950552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.44883313" y3="-0.03944798" z3="4.22365328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.00004126" y3="-0.49836137" z3="3.31935802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="1.33240458" y3="-0.65659544" z3="4.47642617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.90845254" y3="1.37977586" z3="3.88988285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.35559703" y3="1.83368117" z3="4.7940974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.02527752" y3="2.00009151" z3="3.64287802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.91057527" y3="1.44320644" z3="2.73883478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.47784421" y3="1.02298978" z3="1.81215938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.22463623" y3="2.48087109" z3="2.52365895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.81846887" y3="0.85803276" z3="2.97321296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-2.23187687" y3="-3.89521566" z3="7.0058335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.93606599" y3="-1.53763274" z3="6.89922318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.49208373" y3="-0.61891283" z3="7.11919127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.54848129" y3="-2.5337547" z3="8.26210957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.74981152" y3="1.61889861" z3="10.42309072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.82600122" y3="1.36599474" z3="10.44155736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.66221948" y3="2.70233102" z3="10.21943594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.35115931" y3="1.43633865" z3="11.4389534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-1.00807269" y3="0.78810251" z3="9.37903358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.40528285" y3="1.01008418" z3="8.37258797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.05921433" y3="1.06780389" z3="9.34970452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.10884417" y3="-0.71329404" z3="9.61455979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.1559633" y3="-1.05891096" z3="9.60366889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.69869503" y3="-0.95107569" z3="10.62156408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.29634332" y3="-1.52654416" z3="8.61059665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.74770406" y3="-1.09366401" z3="8.12464257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.46131569" y3="-2.62959701" z3="8.67836129">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" 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 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" 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 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:-3.7998,-5.442,10.6717;-4.7939,-5.2225,11.1057;-3.1534,-5.8111,11.4877;-3.9282,-6.2677,9.9481;-3.2006,-4.2118,9.9957;-2.2137,-4.4552,9.5689;-3.0472,-3.4038,10.7346;-4.074,-3.6833,8.8594;-5.0698,-3.3998,9.2516;-4.205,-4.481,8.1057;-2.5349,-2.7399,7.3055;-1.0014,-1.5252,5.7221;-1.4525,-1.9927,4.8185;-.0987,-2.1253,5.9545;-.5444,-.1072,5.3811;-.0781,.3254,6.2839;-1.4294,.5173,5.1395;.4488,-.0394,4.2237;0,-.4984,3.3194;1.3324,-.6566,4.4764;.9085,1.3798,3.8899;1.3556,1.8337,4.7941;.0253,2.0001,3.6429;1.9106,1.4432,2.7388;1.4778,1.023,1.8122;2.2246,2.4809,2.5237;2.8185,.858,2.9732;-2.2319,-3.8952,7.0058;-1.9361,-1.5376,6.8992;-2.4921,-.6189,7.1192;-3.5485,-2.5338,8.2621;-1.7498,1.6189,10.4231;-2.826,1.366,10.4416;-1.6622,2.7023,10.2194;-1.3512,1.4363,11.439;-1.0081,.7881,9.379;-1.4053,1.0101,8.3726;.0592,1.0678,9.3497;-1.1088,-.7133,9.6146;-2.156,-1.0589,9.6037;-.6987,-.9511,10.6216;-.2963,-1.5265,8.6106;.7477,-1.0937,8.1246;-.4613,-2.6296,8.6784;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604905592628</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">0.001183823628 0.000144558811 0.029741726902 0.008702901565</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">-0.008344980 0.000104573 0.000150774 0.000167804 0.000224045 0.000352737 0.000434421 0.000576201 0.000921476 0.001267232 0.001536754 0.001956759 0.002579068 0.002935697 0.003072726 0.003155711 0.004478654 0.005983820 0.006826590 0.007530248 0.009086586 0.009558981 0.012352132 0.016029531 0.020043207 0.021530915 0.026359999 0.026724246 0.027980720 0.028875450 0.029674557 0.031024604 0.034273230 0.036904224 0.038125350 0.038255227 0.039387413 0.043082311 0.047396898 0.049986700 0.050848350 0.051739585 0.058681662 0.060358634 0.061591454 0.066078894 0.066987975 0.067671972 0.071707429 0.072807975 0.075021179 0.077897594 0.078903593 0.080578178 0.082106174 0.083343177 0.085633257 0.093711134 0.100270210 0.104663124 0.112083798 0.113208055 0.113427787 0.117445762 0.119644617 0.123983180 0.128878234 0.134302149 0.145438611 0.145761463 0.147636622 0.154307220 0.155872077 0.161516069 0.165120272 0.183194229 0.189496312 0.191865252 0.192547254 0.203643172 0.209887421 0.215747289 0.236326372 0.240018997 0.255355750 0.270383911 0.309125248 0.335485853 0.356351549 0.423056380 0.438293152 0.506028041 0.536494626 0.555141650 0.580608399 0.590094913 0.616484280 0.638491842 0.751135448 0.752673442 0.758512818 0.762011033 0.766875937 0.778866253 0.782023184 0.787102614 0.792869963 0.794057400 0.795998535 0.807987722 0.819383106 0.825952473 0.832030774 0.838732073 0.864009626 0.877743546 0.881769600 0.883663454 0.889288376 0.917237608 0.918898467 0.925376588 0.940453989 0.969117814 1.411344197 1.592619223</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="-3.79333891" y3="-5.42503579" z3="10.68167761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.78828227" y3="-5.20612551" z3="11.11392845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.1459821" y3="-5.78674848" z3="11.50025582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.91867748" y3="-6.25573669" z3="9.96322032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.1980704" y3="-4.19702833" z3="9.99834502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.21006021" y3="-4.43972892" z3="9.57338705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.04711996" y3="-3.38436851" z3="10.73250716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.07295706" y3="-3.67775326" z3="8.85899244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.06955775" y3="-3.39480261" z3="9.24934948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.20149635" y3="-4.4795015" z3="8.10920174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.53691865" y3="-2.73749463" z3="7.30019527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.00122968" y3="-1.52394862" z3="5.71758144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.45624649" y3="-1.9913726" z3="4.81561949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.09762268" y3="-2.12398835" z3="5.94672061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.54533328" y3="-0.10584678" z3="5.37560632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.08129677" y3="0.32836575" z3="6.27884661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.43051609" y3="0.51726631" z3="5.13121598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.45056202" y3="-0.03924504" z3="4.22030695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.00468155" y3="-0.50085108" z3="3.31584201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="1.33430206" y3="-0.6545814" z3="4.47691507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.90925062" y3="1.37976809" z3="3.88452953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.35142002" y3="1.83697062" z3="4.78951747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.02625182" y3="1.99795237" z3="3.6315554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.91678008" y3="1.44138784" z3="2.73811922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.48933473" y3="1.01758473" z3="1.81062309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.2301288" y3="2.4789108" z3="2.52132968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.82450625" y3="0.85846899" z3="2.97873375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-2.23816452" y3="-3.89240184" z3="6.9973974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.93126802" y3="-1.53620881" z3="6.89886921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.4868783" y3="-0.61693066" z3="7.11859844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55011006" y3="-2.52975812" z3="8.25605057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.76076535" y3="1.59828025" z3="10.43719462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.8361867" y3="1.34206507" z3="10.45040907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.67598481" y3="2.68403994" z3="10.24465703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.36418211" y3="1.40659692" z3="11.45224925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-1.0141801" y3="0.7795925" z3="9.38687599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.41080426" y3="1.0092993" z3="8.38179847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.05206183" y3="1.06344183" z3="9.36152661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.10999892" y3="-0.72402991" z3="9.60976391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.15661606" y3="-1.07136092" z3="9.60038192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.69517893" y3="-0.96896066" z3="10.61332077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.29928753" y3="-1.52725544" z3="8.59568881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.74353029" y3="-1.08760044" z3="8.11170621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.45686006" y3="-2.63193908" z3="8.66176159">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" 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 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" 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 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:-3.7933,-5.425,10.6817;-4.7883,-5.2061,11.1139;-3.146,-5.7867,11.5003;-3.9187,-6.2557,9.9632;-3.1981,-4.197,9.9983;-2.2101,-4.4397,9.5734;-3.0471,-3.3844,10.7325;-4.073,-3.6778,8.859;-5.0696,-3.3948,9.2493;-4.2015,-4.4795,8.1092;-2.5369,-2.7375,7.3002;-1.0012,-1.5239,5.7176;-1.4562,-1.9914,4.8156;-.0976,-2.124,5.9467;-.5453,-.1058,5.3756;-.0813,.3284,6.2788;-1.4305,.5173,5.1312;.4506,-.0392,4.2203;.0047,-.5009,3.3158;1.3343,-.6546,4.4769;.9093,1.3798,3.8845;1.3514,1.837,4.7895;.0263,1.998,3.6316;1.9168,1.4414,2.7381;1.4893,1.0176,1.8106;2.2301,2.4789,2.5213;2.8245,.8585,2.9787;-2.2382,-3.8924,6.9974;-1.9313,-1.5362,6.8989;-2.4869,-.6169,7.1186;-3.5501,-2.5298,8.2561;-1.7608,1.5983,10.4372;-2.8362,1.3421,10.4504;-1.676,2.684,10.2447;-1.3642,1.4066,11.4522;-1.0142,.7796,9.3869;-1.4108,1.0093,8.3818;.0521,1.0634,9.3615;-1.11,-.724,9.6098;-2.1566,-1.0714,9.6004;-.6952,-.969,10.6133;-.2993,-1.5273,8.5957;.7435,-1.0876,8.1117;-.4569,-2.6319,8.6618;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604917602191</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">0.000878184676 0.000121549192 0.029195382430 0.008708340695</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">-0.008363755 0.000031827 0.000143090 0.000183108 0.000225188 0.000354440 0.000443857 0.000578158 0.000922229 0.001269801 0.001537376 0.001956626 0.002579307 0.002936177 0.003072729 0.003155377 0.004479392 0.005994504 0.006826670 0.007530015 0.009087418 0.009560196 0.012351402 0.016030227 0.020043641 0.021530368 0.026360306 0.026723796 0.027980504 0.028875417 0.029674568 0.031024094 0.034272236 0.036904416 0.038124797 0.038255203 0.039387579 0.043082255 0.047396844 0.049986773 0.050848273 0.051739235 0.058681273 0.060358693 0.061591407 0.066078817 0.066987783 0.067671820 0.071706397 0.072807862 0.075021107 0.077897077 0.078903443 0.080577419 0.082106739 0.083342282 0.085633261 0.093711138 0.100269798 0.104663490 0.112083742 0.113207998 0.113427417 0.117445762 0.119644723 0.123982908 0.128878152 0.134302335 0.145438709 0.145761480 0.147637263 0.154307247 0.155872020 0.161516273 0.165120289 0.183194637 0.189496138 0.191867008 0.192547694 0.203643125 0.209888065 0.215745934 0.236326281 0.240018342 0.255352053 0.270380311 0.309124675 0.335486036 0.356351470 0.423056199 0.438293219 0.506027211 0.536494653 0.555141541 0.580608208 0.590094926 0.616484592 0.638491370 0.751134668 0.752673378 0.758512808 0.762011023 0.766875995 0.778866311 0.782023331 0.787102477 0.792869918 0.794057559 0.795998511 0.807987638 0.819382911 0.825952419 0.832030825 0.838732005 0.864009638 0.877742669 0.881768910 0.883663130 0.889288266 0.917236060 0.918898152 0.925376400 0.940453892 0.969106599 1.411338644 1.592609086</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="-3.78853366" y3="-5.41058043" z3="10.68768067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.78375362" y3="-5.19199485" z3="11.11945638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.14009531" y3="-5.76733781" z3="11.50749701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.91233245" y3="-6.24455084" z3="9.97283386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.19622689" y3="-4.18415957" z3="9.99904901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.20799961" y3="-4.42640246" z3="9.57424765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.04645966" y3="-3.36849062" z3="10.73001069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.07274523" y3="-3.67106641" z3="8.85826159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.06956174" y3="-3.38816708" z3="9.24797152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.20027632" y3="-4.47590544" z3="8.11169581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.53685597" y3="-2.7344474" z3="7.29748179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.00112723" y3="-1.52295739" z3="5.712679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.45827694" y3="-1.9914901" z3="4.81243968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.09707668" y3="-2.12289667" z3="5.94037208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.54590815" y3="-0.10526841" z3="5.36793643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.08392891" y3="0.33152842" z3="6.27089287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.43119576" y3="0.51636835" z3="5.12016782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.45253891" y3="-0.04071812" z3="4.21474849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.00945694" y3="-0.50505921" z3="3.31030294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="1.33621896" y3="-0.65445535" z3="4.47531942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.91082969" y3="1.37791928" z3="3.8766899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.34855191" y3="1.83824536" z3="4.78225466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.02818067" y3="1.99429178" z3="3.61812952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.92331233" y3="1.43752524" z3="2.73455551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.50062888" y3="1.01032536" z3="1.80642373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.23620212" y3="2.47485745" z3="2.51605515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.83076645" y3="0.85662532" z3="2.9810313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-2.23788741" y3="-3.89060839" z3="6.99738479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.92889835" y3="-1.53343301" z3="6.89598934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.48342373" y3="-0.61355934" z3="7.11565492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55210043" y3="-2.52457436" z3="8.25048781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.77166523" y3="1.57880091" z3="10.45712665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.84554223" y3="1.31674139" z3="10.47120539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.69340167" y3="2.6666624" z3="10.27385241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.37110659" y3="1.38031831" z3="11.46914289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-1.02373639" y3="0.77317162" z3="9.39771918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.42529518" y3="1.00900189" z3="8.39618509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.04066077" y3="1.06335035" z3="9.3711629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.1103444" y3="-0.73274459" z3="9.60848875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.15525097" y3="-1.08543481" z3="9.59921556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.69139206" y3="-0.98338149" z3="10.6088874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.29778557" y3="-1.52338546" z3="8.58572646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.74114912" y3="-1.07329302" z3="8.1020756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.44667422" y3="-2.62998345" z3="8.64588322">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" 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 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" 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 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:-3.7885,-5.4106,10.6877;-4.7838,-5.192,11.1195;-3.1401,-5.7673,11.5075;-3.9123,-6.2446,9.9728;-3.1962,-4.1842,9.999;-2.208,-4.4264,9.5742;-3.0465,-3.3685,10.73;-4.0727,-3.6711,8.8583;-5.0696,-3.3882,9.248;-4.2003,-4.4759,8.1117;-2.5369,-2.7344,7.2975;-1.0011,-1.523,5.7127;-1.4583,-1.9915,4.8124;-.0971,-2.1229,5.9404;-.5459,-.1053,5.3679;-.0839,.3315,6.2709;-1.4312,.5164,5.1202;.4525,-.0407,4.2147;.0095,-.5051,3.3103;1.3362,-.6545,4.4753;.9108,1.3779,3.8767;1.3486,1.8382,4.7823;.0282,1.9943,3.6181;1.9233,1.4375,2.7346;1.5006,1.0103,1.8064;2.2362,2.4749,2.5161;2.8308,.8566,2.981;-2.2379,-3.8906,6.9974;-1.9289,-1.5334,6.896;-2.4834,-.6136,7.1157;-3.5521,-2.5246,8.2505;-1.7717,1.5788,10.4571;-2.8455,1.3167,10.4712;-1.6934,2.6667,10.2739;-1.3711,1.3803,11.4691;-1.0237,.7732,9.3977;-1.4253,1.009,8.3962;.0407,1.0634,9.3712;-1.1103,-.7327,9.6085;-2.1553,-1.0854,9.5992;-.6914,-.9834,10.6089;-.2978,-1.5234,8.5857;.7411,-1.0733,8.1021;-.4467,-2.63,8.6459;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604926463554</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">0.000890368707 0.000130429773 0.027384504981 0.008695125567</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">-0.008367937 0.000054042 0.000138294 0.000179179 0.000224549 0.000354515 0.000463093 0.000581659 0.000923822 0.001272398 0.001539920 0.001956615 0.002579559 0.002939039 0.003074127 0.003158967 0.004483760 0.006003066 0.006828540 0.007529929 0.009087136 0.009561340 0.012351348 0.016031450 0.020043461 0.021535297 0.026361060 0.026724535 0.027981581 0.028875718 0.029677615 0.031027049 0.034274729 0.036904364 0.038125566 0.038255215 0.039387850 0.043082457 0.047397017 0.049986640 0.050848200 0.051741047 0.058681447 0.060358416 0.061591497 0.066080297 0.066987843 0.067671896 0.071707331 0.072807810 0.075021056 0.077897715 0.078903702 0.080579319 0.082106718 0.083343404 0.085633580 0.093711150 0.100270335 0.104663553 0.112083685 0.113207990 0.113428206 0.117445888 0.119644780 0.123983195 0.128878134 0.134302504 0.145438693 0.145761412 0.147637964 0.154307764 0.155871944 0.161516424 0.165120504 0.183195422 0.189497010 0.191867998 0.192548125 0.203645753 0.209887998 0.215748108 0.236329351 0.240023168 0.255352920 0.270379857 0.309129335 0.335486594 0.356354421 0.423058652 0.438295768 0.506030303 0.536495240 0.555141994 0.580608496 0.590095191 0.616484784 0.638492881 0.751138273 0.752674652 0.758512954 0.762011129 0.766876025 0.778868968 0.782023493 0.787102622 0.792870065 0.794057729 0.795998506 0.807987888 0.819382982 0.825952883 0.832030847 0.838733094 0.864009683 0.877751651 0.881768824 0.883663555 0.889289154 0.917237096 0.918900527 0.925376724 0.940454512 0.969149581 1.411339292 1.592667433</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="-3.78091907" y3="-5.39542816" z3="10.69547886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.7768382" y3="-5.17840068" z3="11.12645305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.13103981" y3="-5.74623872" z3="11.51677726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.90190254" y3="-6.23299783" z3="9.98431794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.19303497" y3="-4.16989623" z3="10.00145569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.20373913" y3="-4.41054235" z3="9.57810573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.04591061" y3="-3.35058783" z3="10.7289334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.07137632" y3="-3.66451283" z3="8.85849407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.06901282" y3="-3.3830052" z3="9.24718133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.19651247" y3="-4.47267621" z3="8.11513184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.54052946" y3="-2.72952752" z3="7.29119212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.00287848" y3="-1.52039152" z3="5.70706013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.46060683" y3="-1.98945055" z3="4.80743832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.09888834" y3="-2.12049548" z3="5.9344948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.54735277" y3="-0.10313267" z3="5.36100299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.08866184" y3="0.33590163" z3="6.2646056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.43219357" y3="0.51740712" z3="5.10891401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.45498193" y3="-0.04083452" z3="4.21100433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.01576654" y3="-0.50916539" z3="3.30669408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="1.3387008" y3="-0.652245" z3="4.47690222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.91226214" y3="1.37722825" z3="3.86925349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.34567614" y3="1.84182947" z3="4.77470605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.02968672" y3="1.99117497" z3="3.60470903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.92919037" y3="1.43386589" z3="2.73092265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.51095215" y3="1.00213064" z3="1.80287861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.24119817" y3="2.4708183" z3="2.50939571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.83661738" y3="0.85550037" z3="2.98339045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-2.24516963" y3="-3.8850888" z3="6.98806214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.929966" y3="-1.53004798" z3="6.89092084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.48194181" y3="-0.60889988" z3="7.11200027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55378719" y3="-2.51898827" z3="8.24627898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.78409044" y3="1.55826276" z3="10.4720213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.85737469" y3="1.29169326" z3="10.4779536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.7089312" y3="2.64782254" z3="10.29834344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.38819889" y3="1.3529338" z3="11.48496717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-1.02742867" y3="0.76430098" z3="9.40958285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.42441363" y3="1.00666495" z3="8.40734483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.03636383" y3="1.05868588" z3="9.39107967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.11071585" y3="-0.74333412" z3="9.60795718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.15489822" y3="-1.09775371" z3="9.59526549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.69168391" y3="-1.00152907" z3="10.60651497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.29698835" y3="-1.52374645" z3="8.5786537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.73960873" y3="-1.06684875" z3="8.09711511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.442381" y3="-2.63106776" z3="8.63141756">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" 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 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" 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 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:-3.7809,-5.3954,10.6955;-4.7768,-5.1784,11.1265;-3.131,-5.7462,11.5168;-3.9019,-6.233,9.9843;-3.193,-4.1699,10.0015;-2.2037,-4.4105,9.5781;-3.0459,-3.3506,10.7289;-4.0714,-3.6645,8.8585;-5.069,-3.383,9.2472;-4.1965,-4.4727,8.1151;-2.5405,-2.7295,7.2912;-1.0029,-1.5204,5.7071;-1.4606,-1.9895,4.8074;-.0989,-2.1205,5.9345;-.5474,-.1031,5.361;-.0887,.3359,6.2646;-1.4322,.5174,5.1089;.455,-.0408,4.211;.0158,-.5092,3.3067;1.3387,-.6522,4.4769;.9123,1.3772,3.8693;1.3457,1.8418,4.7747;.0297,1.9912,3.6047;1.9292,1.4339,2.7309;1.511,1.0021,1.8029;2.2412,2.4708,2.5094;2.8366,.8555,2.9834;-2.2452,-3.8851,6.9881;-1.93,-1.53,6.8909;-2.4819,-.6089,7.112;-3.5538,-2.519,8.2463;-1.7841,1.5583,10.472;-2.8574,1.2917,10.478;-1.7089,2.6478,10.2983;-1.3882,1.3529,11.485;-1.0274,.7643,9.4096;-1.4244,1.0067,8.4073;.0364,1.0587,9.3911;-1.1107,-.7433,9.608;-2.1549,-1.0978,9.5953;-.6917,-1.0015,10.6065;-.297,-1.5237,8.5787;.7396,-1.0668,8.0971;-.4424,-2.6311,8.6314;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604931552835</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">0.000950288373 0.000150031697 0.026774120037 0.008702449078</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">-0.008381551 0.000028497 0.000138175 0.000179887 0.000226182 0.000358910 0.000480765 0.000598355 0.000925602 0.001275156 0.001540503 0.001956558 0.002580848 0.002942225 0.003076000 0.003162356 0.004504081 0.006031771 0.006837996 0.007531852 0.009086800 0.009563075 0.012351392 0.016032431 0.020043556 0.021535816 0.026361341 0.026724848 0.027984477 0.028875785 0.029680194 0.031028579 0.034276606 0.036904292 0.038125547 0.038255266 0.039387958 0.043082422 0.047397302 0.049986456 0.050848138 0.051740338 0.058681063 0.060358191 0.061591713 0.066081960 0.066987829 0.067671933 0.071707682 0.072807704 0.075020987 0.077900289 0.078903896 0.080581541 0.082106751 0.083345715 0.085633460 0.093711153 0.100270416 0.104663506 0.112083638 0.113207960 0.113428843 0.117445924 0.119644902 0.123983167 0.128878096 0.134302787 0.145438527 0.145761469 0.147639087 0.154308439 0.155871816 0.161516750 0.165120463 0.183196552 0.189499062 0.191871045 0.192548251 0.203650480 0.209898296 0.215749825 0.236329152 0.240019914 0.255362493 0.270381788 0.309136928 0.335487148 0.356359572 0.423061108 0.438299509 0.506033424 0.536495481 0.555142151 0.580608782 0.590095654 0.616485115 0.638493050 0.751138652 0.752674722 0.758513194 0.762011225 0.766876029 0.778870334 0.782023538 0.787102663 0.792870324 0.794057855 0.795998497 0.807988779 0.819383288 0.825953379 0.832030869 0.838739410 0.864009797 0.877761672 0.881768202 0.883664029 0.889289447 0.917237883 0.918901463 0.925377170 0.940455165 0.969210983 1.411351507 1.592734600</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="-3.77705285" y3="-5.37925654" z3="10.70285191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.77430678" y3="-5.16351943" z3="11.13138405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.12685781" y3="-5.72295445" z3="11.52693726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.89395523" y3="-6.22127273" z3="9.99621268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.19292671" y3="-4.15537513" z3="10.00283912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.20210951" y3="-4.39448673" z3="9.58212455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.04989152" y3="-3.33158301" z3="10.72608912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.07155745" y3="-3.65964951" z3="8.8558183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.07057722" y3="-3.3789459" z3="9.24139618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.19308054" y3="-4.47249316" z3="8.11685236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.53900401" y3="-2.72867035" z3="7.28855159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.00266605" y3="-1.52015697" z3="5.70161943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.46193864" y3="-1.99030991" z3="4.80342853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.09801439" y3="-2.11948819" z3="5.92802688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.54886104" y3="-0.10278972" z3="5.35372945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.09403942" y3="0.33890369" z3="6.25801134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.43412076" y3="0.51536843" z3="5.09719551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.45745481" y3="-0.04147786" z3="4.20717073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.02287969" y3="-0.51374911" z3="3.30260607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="1.34168617" y3="-0.64974295" z3="4.47849614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.91264018" y3="1.37662391" z3="3.86274637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.34060606" y3="1.84538208" z3="4.76869716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.02975407" y3="1.98740837" z3="3.59190432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.9349189" y3="1.43196258" z3="2.72907442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.52227477" y3="0.99587907" z3="1.8004944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.24535842" y3="2.46894057" z3="2.50542404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.84263764" y3="0.85685735" z3="2.98796991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-2.23946862" y3="-3.88562826" z3="6.99177205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.92760822" y3="-1.52867744" z3="6.8873922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.48115982" y3="-0.60804655" z3="7.10594245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55688117" y3="-2.51580851" z3="8.23761184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.79021461" y3="1.53916673" z3="10.49103079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.86157054" y3="1.26799502" z3="10.50223201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.72155268" y3="2.63042978" z3="10.32511756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.38679144" y3="1.32770054" z3="11.49915138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-1.03676305" y3="0.75674384" z3="9.41858663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.4403753" y3="1.00581101" z3="8.4210845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.0251488" y3="1.0551774" z3="9.39628109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.11207371" y3="-0.75288599" z3="9.60549024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.15474568" y3="-1.11159198" z3="9.59364977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.68852863" y3="-1.01686786" z3="10.60035467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.29755205" y3="-1.52122755" z3="8.56706289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.73653371" y3="-1.05424692" z3="8.08747244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.43400953" y3="-2.63006035" z3="8.61448854">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" 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 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" 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 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:-3.7771,-5.3793,10.7029;-4.7743,-5.1635,11.1314;-3.1269,-5.723,11.5269;-3.894,-6.2213,9.9962;-3.1929,-4.1554,10.0028;-2.2021,-4.3945,9.5821;-3.0499,-3.3316,10.7261;-4.0716,-3.6596,8.8558;-5.0706,-3.3789,9.2414;-4.1931,-4.4725,8.1169;-2.539,-2.7287,7.2886;-1.0027,-1.5202,5.7016;-1.4619,-1.9903,4.8034;-.098,-2.1195,5.928;-.5489,-.1028,5.3537;-.094,.3389,6.258;-1.4341,.5154,5.0972;.4575,-.0415,4.2072;.0229,-.5137,3.3026;1.3417,-.6497,4.4785;.9126,1.3766,3.8627;1.3406,1.8454,4.7687;.0298,1.9874,3.5919;1.9349,1.432,2.7291;1.5223,.9959,1.8005;2.2454,2.4689,2.5054;2.8426,.8569,2.988;-2.2395,-3.8856,6.9918;-1.9276,-1.5287,6.8874;-2.4812,-.608,7.1059;-3.5569,-2.5158,8.2376;-1.7902,1.5392,10.491;-2.8616,1.268,10.5022;-1.7216,2.6304,10.3251;-1.3868,1.3277,11.4992;-1.0368,.7567,9.4186;-1.4404,1.0058,8.4211;.0251,1.0552,9.3963;-1.1121,-.7529,9.6055;-2.1547,-1.1116,9.5936;-.6885,-1.0169,10.6004;-.2976,-1.5212,8.5671;.7365,-1.0542,8.0875;-.434,-2.6301,8.6145;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604932689607</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">0.001569297221 0.000233806289 0.031115048682 0.008665873851</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">-0.008384493 -0.000011247 0.000145188 0.000184720 0.000226666 0.000360623 0.000490844 0.000611630 0.000930566 0.001275938 0.001540463 0.001957583 0.002581913 0.002942640 0.003078034 0.003162749 0.004527205 0.006090538 0.006843254 0.007533289 0.009086636 0.009566236 0.012351401 0.016033452 0.020043585 0.021536967 0.026361925 0.026725459 0.027989399 0.028875793 0.029682113 0.031029915 0.034278456 0.036904513 0.038125728 0.038255416 0.039388263 0.043082415 0.047397585 0.049986276 0.050848079 0.051740055 0.058681761 0.060358192 0.061593243 0.066085816 0.066987530 0.067671943 0.071707695 0.072808057 0.075020889 0.077902493 0.078904153 0.080582662 0.082106700 0.083351063 0.085634585 0.093711198 0.100270400 0.104663465 0.112083575 0.113208093 0.113431447 0.117446065 0.119644903 0.123983345 0.128877921 0.134303210 0.145439540 0.145762276 0.147641438 0.154307429 0.155871899 0.161516834 0.165120533 0.183198861 0.189501665 0.191877312 0.192548374 0.203657898 0.209913426 0.215748743 0.236328711 0.240017654 0.255372767 0.270379524 0.309147102 0.335486908 0.356374862 0.423066146 0.438309919 0.506037461 0.536495595 0.555143745 0.580608869 0.590095856 0.616485086 0.638493453 0.751139193 0.752674942 0.758513324 0.762011517 0.766876034 0.778873027 0.782023646 0.787102893 0.792871513 0.794058385 0.795998487 0.807989003 0.819383061 0.825955508 0.832030887 0.838751566 0.864009799 0.877779875 0.881769952 0.883664649 0.889292951 0.917237314 0.918912607 0.925378617 0.940460604 0.969311211 1.411374590 1.592857255</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="-3.77543486" y3="-5.36638413" z3="10.70777804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.77405202" y3="-5.15113698" z3="11.1333167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.12640146" y3="-5.70538895" z3="11.53456553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.88892121" y3="-6.21125314" z3="10.0041772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.19247562" y3="-4.14394967" z3="10.00454922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.20005315" y3="-4.38231669" z3="9.58709986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.05268345" y3="-3.31755258" z3="10.72523845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.06959664" y3="-3.65383154" z3="8.85420797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.07008784" y3="-3.37431253" z3="9.23682166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.18752672" y3="-4.46867478" z3="8.11719196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.53876649" y3="-2.72363037" z3="7.28425367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.99983073" y3="-1.51808944" z3="5.69875307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.46010056" y3="-1.98920954" z3="4.8016167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.09517066" y3="-2.11763664" z3="5.92470982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.54589805" y3="-0.10135658" z3="5.34857929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.09175952" y3="0.34203387" z3="6.25221066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.43099314" y3="0.51610247" z3="5.09030599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.46075772" y3="-0.04251436" z3="4.202418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.02770701" y3="-0.51969009" z3="3.29984239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="1.34607438" y3="-0.64766053" z3="4.47676337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.91276914" y3="1.37509597" z3="3.851864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.33807974" y3="1.84939035" z3="4.75606579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.02880527" y3="1.98224554" z3="3.57667618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.9364977" y3="1.42753661" z3="2.71958596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.526602" y3="0.98536091" z3="1.79277823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.24416557" y3="2.46427223" z3="2.49096749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.84540816" y3="0.85644836" z3="2.9828506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-2.24293369" y3="-3.87943008" z3="6.98383902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.92396471" y3="-1.52525435" z3="6.88527918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.47610649" y3="-0.60344791" z3="7.10371683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55559085" y3="-2.51083533" z3="8.23433873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.80376258" y3="1.51947534" z3="10.50987039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.87480224" y3="1.24268674" z3="10.51135606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.73833407" y3="2.61288741" z3="10.35623261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.40565945" y3="1.29930183" z3="11.51899301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-1.04055643" y3="0.75101731" z3="9.43278377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.44076803" y3="1.00686098" z3="8.43514921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.02064701" y3="1.05560953" z3="9.41834097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.11081622" y3="-0.76043039" z3="9.60645857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.15260291" y3="-1.12172937" z3="9.5919269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.68648637" y3="-1.03124546" z3="10.59933442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.29455329" y3="-1.51814744" z3="8.56187819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.73703289" y3="-1.0438635" z3="8.08478678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.42621892" y3="-2.62796575" z3="8.6029004">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" 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 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" 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 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:-3.7754,-5.3664,10.7078;-4.7741,-5.1511,11.1333;-3.1264,-5.7054,11.5346;-3.8889,-6.2113,10.0042;-3.1925,-4.1439,10.0045;-2.2001,-4.3823,9.5871;-3.0527,-3.3176,10.7252;-4.0696,-3.6538,8.8542;-5.0701,-3.3743,9.2368;-4.1875,-4.4687,8.1172;-2.5388,-2.7236,7.2843;-.9998,-1.5181,5.6988;-1.4601,-1.9892,4.8016;-.0952,-2.1176,5.9247;-.5459,-.1014,5.3486;-.0918,.342,6.2522;-1.431,.5161,5.0903;.4608,-.0425,4.2024;.0277,-.5197,3.2998;1.3461,-.6477,4.4768;.9128,1.3751,3.8519;1.3381,1.8494,4.7561;.0288,1.9822,3.5767;1.9365,1.4275,2.7196;1.5266,.9854,1.7928;2.2442,2.4643,2.491;2.8454,.8564,2.9829;-2.2429,-3.8794,6.9838;-1.924,-1.5253,6.8853;-2.4761,-.6034,7.1037;-3.5556,-2.5108,8.2343;-1.8038,1.5195,10.5099;-2.8748,1.2427,10.5114;-1.7383,2.6129,10.3562;-1.4057,1.2993,11.519;-1.0406,.751,9.4328;-1.4408,1.0069,8.4351;.0206,1.0556,9.4183;-1.1108,-.7604,9.6065;-2.1526,-1.1217,9.5919;-.6865,-1.0312,10.5993;-.2946,-1.5181,8.5619;.737,-1.0439,8.0848;-.4262,-2.628,8.6029;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604931285230</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">0.001213370277 0.000205806167 0.029816024883 0.008707816699</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">-0.008384860 -0.000075314 0.000144990 0.000185393 0.000227263 0.000373745 0.000495390 0.000639848 0.000934240 0.001276713 0.001540437 0.001961258 0.002583377 0.002942819 0.003079960 0.003163004 0.004540600 0.006186246 0.006850143 0.007534012 0.009086600 0.009567421 0.012351390 0.016036461 0.020043662 0.021536666 0.026362997 0.026726074 0.027994913 0.028875778 0.029684741 0.031031332 0.034279167 0.036905478 0.038126364 0.038255852 0.039388573 0.043082485 0.047397886 0.049988531 0.050848393 0.051740176 0.058680026 0.060358525 0.061598701 0.066086526 0.066987264 0.067672584 0.071707887 0.072808752 0.075020805 0.077913615 0.078904249 0.080584186 0.082106643 0.083366211 0.085637625 0.093711475 0.100270424 0.104663640 0.112083643 0.113208195 0.113431020 0.117445980 0.119644889 0.123983540 0.128877963 0.134303872 0.145439721 0.145762749 0.147644982 0.154306063 0.155871981 0.161516940 0.165120619 0.183202652 0.189510870 0.191886457 0.192548490 0.203666861 0.209954069 0.215747754 0.236333867 0.240016143 0.255429968 0.270376944 0.309168201 0.335487029 0.356406735 0.423069786 0.438326870 0.506041960 0.536500840 0.555146582 0.580609038 0.590096406 0.616485687 0.638493500 0.751143737 0.752675038 0.758513359 0.762012056 0.766876543 0.778876020 0.782023701 0.787104738 0.792872681 0.794060226 0.795998464 0.807989226 0.819383133 0.825957457 0.832030882 0.838769654 0.864009866 0.877783442 0.881769802 0.883666354 0.889299523 0.917237024 0.918927134 0.925380328 0.940465946 0.969416329 1.411377157 1.592982352</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="-3.77650315" y3="-5.35426673" z3="10.71043235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.77945491" y3="-5.14350427" z3="11.12837443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.13057785" y3="-5.68563416" z3="11.54302768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.87992591" y3="-6.20300754" z3="10.00955022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.19669441" y3="-4.13094481" z3="10.005981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.20005579" y3="-4.36508911" z3="9.59587665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.06630974" y3="-3.30061148" z3="10.72427269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.06997033" y3="-3.65096225" z3="8.84800202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.07394233" y3="-3.37398996" z3="9.22349006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.17995145" y3="-4.4704187" z3="8.11443466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.53421864" y3="-2.72227821" z3="7.28264117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.99497064" y3="-1.51676722" z3="5.69713723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.45447377" y3="-1.99076819" z3="4.80107383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.08924043" y3="-2.11416627" z3="5.9244058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.54362102" y3="-0.10005739" z3="5.3434642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.09146778" y3="0.34701018" z3="6.24647941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.42979747" y3="0.51475679" z3="5.08197406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.46451072" y3="-0.04317599" z3="4.19822321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.03426981" y3="-0.52626311" z3="3.29725027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="1.35165036" y3="-0.64397128" z3="4.47676061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.91225663" y3="1.37416929" z3="3.84104925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.33506818" y3="1.85453294" z3="4.74330681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.02656948" y3="1.977006" z3="3.56172777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.93706951" y3="1.42408976" z3="2.70948804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.52956552" y3="0.97563992" z3="1.78456318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.24155018" y3="2.46062031" z3="2.47564389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.84765866" y3="0.85742917" z3="2.97668147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-2.23216491" y3="-3.87924786" z3="6.98912886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.91951628" y3="-1.52294804" z3="6.8836539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.47363991" y3="-0.60182033" z3="7.09922881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55796328" y3="-2.5085011" z3="8.22483004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.80743573" y3="1.50343341" z3="10.53198408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.87644767" y3="1.22362984" z3="10.54117208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.7482524" y3="2.59751731" z3="10.38348847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.39993791" y3="1.27898399" z3="11.53560912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-1.04991224" y3="0.74469191" z3="9.44569595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.45816896" y3="1.00634792" z3="8.45323319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.00931834" y3="1.05227306" z3="9.42575496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.11212056" y3="-0.76811754" z3="9.60901251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.152188" y3="-1.13420583" z3="9.59415036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.68430166" y3="-1.04405005" z3="10.59881439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.29334534" y3="-1.5137186" z3="8.55698176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.73551473" y3="-1.02934618" z3="8.0825393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.41679345" y3="-2.62491228" z3="8.59178311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" 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 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" 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 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:-3.7765,-5.3543,10.7104;-4.7795,-5.1435,11.1284;-3.1306,-5.6856,11.543;-3.8799,-6.203,10.0096;-3.1967,-4.1309,10.006;-2.2001,-4.3651,9.5959;-3.0663,-3.3006,10.7243;-4.07,-3.651,8.848;-5.0739,-3.374,9.2235;-4.18,-4.4704,8.1144;-2.5342,-2.7223,7.2826;-.995,-1.5168,5.6971;-1.4545,-1.9908,4.8011;-.0892,-2.1142,5.9244;-.5436,-.1001,5.3435;-.0915,.347,6.2465;-1.4298,.5148,5.082;.4645,-.0432,4.1982;.0343,-.5263,3.2973;1.3517,-.644,4.4768;.9123,1.3742,3.841;1.3351,1.8545,4.7433;.0266,1.977,3.5617;1.9371,1.4241,2.7095;1.5296,.9756,1.7846;2.2416,2.4606,2.4756;2.8477,.8574,2.9767;-2.2322,-3.8792,6.9891;-1.9195,-1.5229,6.8837;-2.4736,-.6018,7.0992;-3.558,-2.5085,8.2248;-1.8074,1.5034,10.532;-2.8764,1.2236,10.5412;-1.7483,2.5975,10.3835;-1.3999,1.279,11.5356;-1.0499,.7447,9.4457;-1.4582,1.0063,8.4532;.0093,1.0523,9.4258;-1.1121,-.7681,9.609;-2.1522,-1.1342,9.5942;-.6843,-1.0441,10.5988;-.2933,-1.5137,8.557;.7355,-1.0293,8.0825;-.4168,-2.6249,8.5918;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604929327100</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">0.001588107500 0.000233917197 0.029712343287 0.008750820361</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">-0.008389628 -0.000067422 0.000147872 0.000200949 0.000227047 0.000381474 0.000497265 0.000646854 0.000937614 0.001279051 0.001540875 0.001967168 0.002583421 0.002943047 0.003082344 0.003164175 0.004548288 0.006286928 0.006849376 0.007535216 0.009086610 0.009567268 0.012352349 0.016038014 0.020043841 0.021536898 0.026363335 0.026726794 0.028006166 0.028875816 0.029686583 0.031031791 0.034281505 0.036907174 0.038127371 0.038256549 0.039388969 0.043082464 0.047399240 0.049990126 0.050848363 0.051739600 0.058678827 0.060359194 0.061605506 0.066089178 0.066986721 0.067672427 0.071707820 0.072811052 0.075020784 0.077920626 0.078904230 0.080584394 0.082108546 0.083386902 0.085639884 0.093712466 0.100270409 0.104663631 0.112083590 0.113208586 0.113431659 0.117445997 0.119644936 0.123983581 0.128878080 0.134303933 0.145441452 0.145763733 0.147647642 0.154304564 0.155872455 0.161517080 0.165120872 0.183203650 0.189519971 0.191891275 0.192549854 0.203681840 0.209971664 0.215749577 0.236332598 0.240013355 0.255472423 0.270377656 0.309191769 0.335488233 0.356478701 0.423077921 0.438346293 0.506046866 0.536501525 0.555151017 0.580609329 0.590096448 0.616485738 0.638494034 0.751144194 0.752675713 0.758513413 0.762012217 0.766876547 0.778886194 0.782024546 0.787105570 0.792874018 0.794060556 0.795998441 0.807990164 0.819387552 0.825962174 0.832031036 0.838789305 0.864009898 0.877787566 0.881772770 0.883666367 0.889300512 0.917236126 0.918953836 0.925382105 0.940470887 0.969501544 1.411389271 1.593168948</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="-3.77679833" y3="-5.36782533" z3="10.70629814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.77655952" y3="-5.15415844" z3="11.13006235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.1286489" y3="-5.70608073" z3="11.53418547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.88778312" y3="-6.2127855" z3="10.00228292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.19436384" y3="-4.14433233" z3="10.00432618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.20092225" y3="-4.38132658" z3="9.5884841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.05690498" y3="-3.31772321" z3="10.72536076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.07039905" y3="-3.65542353" z3="8.85246074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.07168501" y3="-3.37657117" z3="9.23351163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.18662124" y3="-4.47092527" z3="8.1156922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.53718979" y3="-2.72493825" z3="7.28537793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.99895772" y3="-1.51828528" z3="5.69968174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.45840132" y3="-1.99010938" z3="4.80245894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.09397889" y3="-2.11701822" z3="5.92645932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.54585815" y3="-0.10138338" z3="5.34906005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.09178395" y3="0.34257225" z3="6.25255786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.4313724" y3="0.51556406" z3="5.09062501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.46080054" y3="-0.04240108" z3="4.20271788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.02778976" y3="-0.5197553" z3="3.30013554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="1.34637643" y3="-0.64727865" z3="4.47706436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.91252741" y3="1.37523872" z3="3.85195036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.33832499" y3="1.84954961" z3="4.75593796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.02833007" y3="1.98229453" z3="3.577271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.93567162" y3="1.42780857" z3="2.71902515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.52520828" y3="0.98574577" z3="1.79240298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.24326021" y3="2.46452279" z3="2.49029017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.84476339" y3="0.85672304" z3="2.98168792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-2.23784162" y3="-3.88140126" z3="6.98837752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.92380077" y3="-1.52563181" z3="6.8857118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.47721529" y3="-0.60449484" z3="7.10316776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55675008" y3="-2.51211019" z3="8.23250375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.79965296" y3="1.52200479" z3="10.51037676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.87020956" y3="1.24659273" z3="10.51789936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.73482718" y3="2.61469006" z3="10.35377612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.39656852" y3="1.30369106" z3="11.51734484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-1.04207445" y3="0.75141503" z3="9.43215349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.44621764" y3="1.00660087" z3="8.43627456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.01878081" y3="1.05455569" z3="9.41300112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.11173383" y3="-0.75965923" z3="9.6074207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.15330359" y3="-1.12145654" z3="9.59366024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.68669655" y3="-1.0295583" z3="10.60008707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.29523644" y3="-1.51747284" z3="8.56298286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.73638991" y3="-1.04279257" z3="8.08594932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.42622823" y3="-2.62728306" z3="8.60431691">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" 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 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" 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 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:-3.7768,-5.3678,10.7063;-4.7766,-5.1542,11.1301;-3.1286,-5.7061,11.5342;-3.8878,-6.2128,10.0023;-3.1944,-4.1443,10.0043;-2.2009,-4.3813,9.5885;-3.0569,-3.3177,10.7254;-4.0704,-3.6554,8.8525;-5.0717,-3.3766,9.2335;-4.1866,-4.4709,8.1157;-2.5372,-2.7249,7.2854;-.999,-1.5183,5.6997;-1.4584,-1.9901,4.8025;-.094,-2.117,5.9265;-.5459,-.1014,5.3491;-.0918,.3426,6.2526;-1.4314,.5156,5.0906;.4608,-.0424,4.2027;.0278,-.5198,3.3001;1.3464,-.6473,4.4771;.9125,1.3752,3.852;1.3383,1.8495,4.7559;.0283,1.9823,3.5773;1.9357,1.4278,2.719;1.5252,.9857,1.7924;2.2433,2.4645,2.4903;2.8448,.8567,2.9817;-2.2378,-3.8814,6.9884;-1.9238,-1.5256,6.8857;-2.4772,-.6045,7.1032;-3.5568,-2.5121,8.2325;-1.7997,1.522,10.5104;-2.8702,1.2466,10.5179;-1.7348,2.6147,10.3538;-1.3966,1.3037,11.5173;-1.0421,.7514,9.4322;-1.4462,1.0066,8.4363;.0188,1.0546,9.413;-1.1117,-.7597,9.6074;-2.1533,-1.1215,9.5937;-.6867,-1.0296,10.6001;-.2952,-1.5175,8.563;.7364,-1.0428,8.0859;-.4262,-2.6273,8.6043;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604933657021</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">0.000455703071 0.000067563591 0.028104042553 0.008643078444</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">-0.008403569 -0.000308649 0.000090099 0.000195266 0.000219045 0.000261223 0.000467776 0.000580323 0.000937370 0.001279069 0.001540310 0.001974437 0.002580161 0.002941111 0.003085623 0.003164766 0.004546391 0.006437927 0.006832139 0.007538325 0.009087789 0.009566466 0.012354765 0.016040388 0.020045051 0.021538212 0.026363934 0.026728585 0.028040448 0.028875845 0.029693309 0.031034951 0.034289333 0.036916793 0.038133110 0.038257329 0.039392814 0.043082169 0.047404844 0.050012838 0.050847415 0.051739812 0.058679026 0.060360434 0.061629855 0.066093590 0.066986773 0.067671649 0.071708754 0.072818454 0.075020972 0.077962382 0.078905238 0.080588383 0.082112310 0.083465612 0.085647747 0.093715188 0.100270307 0.104663499 0.112083557 0.113209980 0.113433394 0.117446107 0.119644989 0.123983346 0.128879739 0.134303967 0.145447968 0.145767205 0.147656732 0.154306574 0.155873931 0.161518163 0.165121277 0.183206279 0.189554927 0.191910126 0.192554233 0.203726802 0.210072195 0.215756887 0.236328509 0.240021034 0.255696510 0.270387628 0.309262860 0.335491736 0.356683223 0.423100937 0.438404411 0.506059548 0.536509157 0.555161489 0.580610066 0.590096228 0.616485796 0.638495539 0.751143113 0.752677965 0.758513854 0.762012929 0.766876561 0.778912303 0.782025496 0.787108040 0.792878364 0.794060716 0.795998522 0.807993355 0.819395069 0.825973671 0.832031335 0.838836219 0.864009915 0.877794713 0.881780063 0.883666216 0.889302441 0.917237582 0.919005145 0.925385457 0.940482766 0.969731382 1.411409449 1.593577070</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="-3.79189725" y3="-5.37653986" z3="10.69917517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.79906768" y3="-5.16916227" z3="11.10883995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.15388434" y3="-5.71261025" z3="11.53584368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.88786226" y3="-6.22077868" z3="9.9919173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.20636315" y3="-4.14874732" z3="10.00769305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.2065233" y3="-4.38022693" z3="9.60381474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.08206538" y3="-3.32323765" z3="10.73250209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.06993202" y3="-3.66122579" z3="8.84605439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.07653256" y3="-3.38531136" z3="9.21560683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.17508485" y3="-4.47631062" z3="8.10726322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.52848184" y3="-2.7275508" z3="7.28867458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.99111015" y3="-1.52059155" z3="5.70333101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.44640319" y3="-1.99680193" z3="4.80620872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.08453285" y3="-2.11559752" z3="5.93379823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.54217821" y3="-0.10322584" z3="5.34942471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.08779596" y3="0.34390015" z3="6.25125619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.42978785" y3="0.51078018" z3="5.09133247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.46196688" y3="-0.04376719" z3="4.20101672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.02804465" y3="-0.52371825" z3="3.30028662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="1.34962225" y3="-0.64606515" z3="4.47424072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.90930046" y3="1.37440869" z3="3.84685605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.33720691" y3="1.85094402" z3="4.74870305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.02270988" y3="1.9790213" z3="3.57454812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.92817781" y3="1.42777649" z3="2.71019361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.51521503" y3="0.98366745" z3="1.78563982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.23269646" y3="2.4648776" z3="2.47908365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.83944496" y3="0.85893975" z3="2.97019755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-2.22514629" y3="-3.88318709" z3="6.99414295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.91946229" y3="-1.52762383" z3="6.8864816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.47590945" y3="-0.60758467" z3="7.10110809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55138268" y3="-2.5168375" z3="8.23317719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.78866326" y3="1.52939658" z3="10.5215483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.85843522" y3="1.24881193" z3="10.54600341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.73049872" y3="2.62280088" z3="10.36280338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.36912824" y3="1.31407351" z3="11.52282868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-1.0441696" y3="0.75944474" z3="9.43242872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.46265199" y3="1.01280017" z3="8.44184715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.01620124" y3="1.06493942" z3="9.3987137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.10846498" y3="-0.75175738" z3="9.61092933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.1486712" y3="-1.11808557" z3="9.59736048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.68301785" y3="-1.01723226" z3="10.60461824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.28784968" y3="-1.5099304" z3="8.57063866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.74188329" y3="-1.03381018" z3="8.09245233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.41787734" y3="-2.61967773" z3="8.61178844">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" 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 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" 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 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:-3.7919,-5.3765,10.6992;-4.7991,-5.1692,11.1088;-3.1539,-5.7126,11.5358;-3.8879,-6.2208,9.9919;-3.2064,-4.1487,10.0077;-2.2065,-4.3802,9.6038;-3.0821,-3.3232,10.7325;-4.0699,-3.6612,8.8461;-5.0765,-3.3853,9.2156;-4.1751,-4.4763,8.1073;-2.5285,-2.7276,7.2887;-.9911,-1.5206,5.7033;-1.4464,-1.9968,4.8062;-.0845,-2.1156,5.9338;-.5422,-.1032,5.3494;-.0878,.3439,6.2513;-1.4298,.5108,5.0913;.462,-.0438,4.201;.028,-.5237,3.3003;1.3496,-.6461,4.4742;.9093,1.3744,3.8469;1.3372,1.8509,4.7487;.0227,1.979,3.5745;1.9282,1.4278,2.7102;1.5152,.9837,1.7856;2.2327,2.4649,2.4791;2.8394,.8589,2.9702;-2.2251,-3.8832,6.9941;-1.9195,-1.5276,6.8865;-2.4759,-.6076,7.1011;-3.5514,-2.5168,8.2332;-1.7887,1.5294,10.5215;-2.8584,1.2488,10.546;-1.7305,2.6228,10.3628;-1.3691,1.3141,11.5228;-1.0442,.7594,9.4324;-1.4627,1.0128,8.4418;.0162,1.0649,9.3987;-1.1085,-.7518,9.6109;-2.1487,-1.1181,9.5974;-.683,-1.0172,10.6046;-.2878,-1.5099,8.5706;.7419,-1.0338,8.0925;-.4179,-2.6197,8.6118;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604928611554</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">0.001169018549 0.000206347415 0.029846495199 0.006865508603</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">-0.008403523 0.000049096 0.000099476 0.000195232 0.000225045 0.000351106 0.000476396 0.000600310 0.000943099 0.001278775 0.001541156 0.001974400 0.002580494 0.002944036 0.003085598 0.003166638 0.004546715 0.006506803 0.006832755 0.007539898 0.009088041 0.009566927 0.012355343 0.016041502 0.020045149 0.021538273 0.026364114 0.026729121 0.028042632 0.028875871 0.029694020 0.031036253 0.034289378 0.036917127 0.038133315 0.038257532 0.039392813 0.043082169 0.047405251 0.050022210 0.050847543 0.051740017 0.058680079 0.060360893 0.061637873 0.066095878 0.066986835 0.067673810 0.071708907 0.072819874 0.075020980 0.077967086 0.078905634 0.080590215 0.082112254 0.083472721 0.085651783 0.093715529 0.100271127 0.104663588 0.112083577 0.113209990 0.113437017 0.117446939 0.119645339 0.123983409 0.128879483 0.134304334 0.145449829 0.145767876 0.147659347 0.154307820 0.155874459 0.161518137 0.165121357 0.183214700 0.189564655 0.191922187 0.192554171 0.203726585 0.210132479 0.215757144 0.236351409 0.240035830 0.255717779 0.270387533 0.309297590 0.335491118 0.356804333 0.423103010 0.438456697 0.506060005 0.536521188 0.555161492 0.580610270 0.590096237 0.616486687 0.638495954 0.751171000 0.752682745 0.758515101 0.762013084 0.766877039 0.778912984 0.782025642 0.787113698 0.792883732 0.794061160 0.795998562 0.807996425 0.819410204 0.825974817 0.832031311 0.838838545 0.864010077 0.877797876 0.881781135 0.883671958 0.889330732 0.917245603 0.919025418 0.925385825 0.940493834 0.969792610 1.411412016 1.593768672</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="-3.78360167" y3="-5.37458122" z3="10.7019231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.7839184" y3="-5.16047084" z3="11.12390314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.13811102" y3="-5.71615014" z3="11.53036569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.8943203" y3="-6.2173575" z3="9.99546447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.19753886" y3="-4.15029467" z3="10.00442136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.20374957" y3="-4.38785877" z3="9.58997621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.06038082" y3="-3.32581036" z3="10.72779603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.07021267" y3="-3.65719484" z3="8.85200146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.07182216" y3="-3.37779066" z3="9.23167102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.1860566" y3="-4.47078129" z3="8.11320392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.53353074" y3="-2.7259117" z3="7.28884263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.99610767" y3="-1.51916944" z3="5.70249336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.45447755" y3="-1.99212757" z3="4.80533174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.09071396" y3="-2.11687721" z3="5.93028246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.54418175" y3="-0.10212034" z3="5.35098209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.08895423" y3="0.34221772" z3="6.25369416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.43038822" y3="0.51435281" z3="5.09389993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.46044123" y3="-0.04263331" z3="4.20293345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.02578005" y3="-0.51959612" z3="3.30096318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="1.34655993" y3="-0.64759072" z3="4.47529124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.91135843" y3="1.37522813" z3="3.85200361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.33965223" y3="1.8488394" z3="4.75516071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.02646576" y3="1.9825385" z3="3.58023358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.93131309" y3="1.42861203" z3="2.71629883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.51814626" y3="0.98746628" z3="1.79046219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.23845166" y3="2.46547816" z3="2.48763404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.84100695" y3="0.85711607" z3="2.9758732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-2.23281167" y3="-3.88240086" z3="6.99314955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.92181358" y3="-1.52638998" z3="6.8877766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.47625486" y3="-0.60564369" z3="7.10421064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55364438" y3="-2.51338552" z3="8.2355594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.79682575" y3="1.52878367" z3="10.50763155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.86763604" y3="1.25352064" z3="10.51615691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.73157657" y3="2.62110287" z3="10.34829488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.39346103" y3="1.31311085" z3="11.51517867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-1.03976346" y3="0.75528315" z3="9.43083317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.44413739" y3="1.00802809" z3="8.43437036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.02133813" y3="1.05825674" z3="9.41058929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.10971593" y3="-0.75547096" z3="9.60953824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.15119049" y3="-1.11765095" z3="9.59561289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.68550879" y3="-1.02312311" z3="10.60321233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.29217522" y3="-1.51545291" z3="8.56746494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.73949272" y3="-1.04161846" z3="8.08979905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.42378687" y3="-2.62509466" z3="8.60988759">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" 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 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" 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 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:-3.7836,-5.3746,10.7019;-4.7839,-5.1605,11.1239;-3.1381,-5.7162,11.5304;-3.8943,-6.2174,9.9955;-3.1975,-4.1503,10.0044;-2.2037,-4.3879,9.59;-3.0604,-3.3258,10.7278;-4.0702,-3.6572,8.852;-5.0718,-3.3778,9.2317;-4.1861,-4.4708,8.1132;-2.5335,-2.7259,7.2888;-.9961,-1.5192,5.7025;-1.4545,-1.9921,4.8053;-.0907,-2.1169,5.9303;-.5442,-.1021,5.351;-.089,.3422,6.2537;-1.4304,.5144,5.0939;.4604,-.0426,4.2029;.0258,-.5196,3.301;1.3466,-.6476,4.4753;.9114,1.3752,3.852;1.3397,1.8488,4.7552;.0265,1.9825,3.5802;1.9313,1.4286,2.7163;1.5181,.9875,1.7905;2.2385,2.4655,2.4876;2.841,.8571,2.9759;-2.2328,-3.8824,6.9931;-1.9218,-1.5264,6.8878;-2.4763,-.6056,7.1042;-3.5536,-2.5134,8.2356;-1.7968,1.5288,10.5076;-2.8676,1.2535,10.5162;-1.7316,2.6211,10.3483;-1.3935,1.3131,11.5152;-1.0398,.7553,9.4308;-1.4441,1.008,8.4344;.0213,1.0583,9.4106;-1.1097,-.7555,9.6095;-2.1512,-1.1177,9.5956;-.6855,-1.0231,10.6032;-.2922,-1.5155,8.5675;.7395,-1.0416,8.0898;-.4238,-2.6251,8.6099;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604934048823</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">0.000427075834 0.000065646528 0.028778128407 0.008712079010</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">-0.008405583 -0.000080299 0.000118819 0.000195811 0.000227046 0.000343218 0.000475621 0.000586922 0.000937856 0.001280742 0.001541328 0.001973535 0.002584833 0.002944303 0.003085419 0.003166331 0.004555187 0.006677567 0.006832143 0.007548119 0.009087975 0.009565978 0.012354760 0.016043633 0.020044978 0.021538421 0.026365727 0.026730817 0.028045768 0.028875753 0.029696975 0.031038898 0.034288772 0.036917694 0.038133910 0.038257549 0.039392440 0.043082173 0.047406025 0.050025419 0.050847176 0.051739262 0.058678613 0.060360881 0.061640987 0.066096995 0.066988465 0.067674022 0.071708949 0.072820827 0.075021209 0.077966853 0.078906346 0.080593869 0.082112803 0.083473494 0.085655073 0.093715781 0.100272049 0.104663631 0.112083636 0.113210213 0.113438732 0.117447553 0.119645184 0.123983472 0.128879735 0.134304630 0.145449802 0.145768053 0.147662632 0.154308510 0.155874604 0.161518401 0.165121355 0.183219509 0.189569455 0.191927456 0.192554911 0.203728772 0.210160154 0.215764828 0.236351810 0.240038020 0.255718134 0.270399924 0.309314639 0.335492447 0.356864865 0.423106619 0.438483184 0.506062401 0.536522398 0.555161966 0.580612019 0.590096765 0.616489635 0.638497160 0.751174780 0.752684281 0.758515995 0.762013100 0.766877203 0.778912938 0.782025724 0.787114430 0.792885442 0.794060918 0.795998827 0.807998575 0.819416974 0.825977231 0.832031446 0.838840293 0.864010083 0.877798757 0.881782289 0.883673470 0.889336162 0.917247209 0.919028703 0.925385968 0.940496769 0.969858562 1.411462875 1.593902855</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="-3.77521512" y3="-5.38156032" z3="10.7026595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.77188442" y3="-5.16517947" z3="11.13265063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.12382294" y3="-5.72555594" z3="11.52591501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.89364063" y3="-6.22367932" z3="9.99610734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.19133574" y3="-4.15788771" z3="10.00195056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.20126119" y3="-4.39765893" z3="9.57950965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.04626405" y3="-3.334401" z3="10.7252889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.07158969" y3="-3.66063155" z3="8.85669526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.06996369" y3="-3.37977032" z3="9.24413828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.19486441" y3="-4.47256242" z3="8.11698544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.54184699" y3="-2.72815451" z3="7.28685964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.0031088" y3="-1.5199184" z3="5.70284853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.46207191" y3="-1.98921337" z3="4.80400762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.09885617" y3="-2.11993838" z3="5.92933593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.54814696" y3="-0.10264584" z3="5.35615476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.09216618" y3="0.33773712" z3="6.26044608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.43299251" y3="0.5166432" z3="5.10109378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.45709488" y3="-0.04105891" z3="4.20868617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.0212574" y3="-0.5124405" z3="3.30433109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="1.34119807" y3="-0.65008407" z3="4.47860672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.91272414" y3="1.37698664" z3="3.86465001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.34171025" y3="1.84504218" z3="4.77046611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.0298934" y3="1.98833894" z3="3.59490261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.93403054" y3="1.43243488" z3="2.73009471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.52036538" y3="0.99699237" z3="1.80168092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.24472758" y3="2.46938179" z3="2.50665406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.84172329" y3="0.85679069" z3="2.98790964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-2.24648348" y3="-3.88379091" z3="6.98476815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.92880073" y3="-1.52907066" z3="6.88793547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.48103777" y3="-0.60774792" z3="7.10798316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55688387" y3="-2.51645702" z3="8.23934795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.79002447" y3="1.54228432" z3="10.48530688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.86225361" y3="1.27260415" z3="10.49159924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.71861461" y3="2.63343574" z3="10.31951675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.39149388" y3="1.33029215" z3="11.49565456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-1.03337714" y3="0.75786877" z3="9.41612364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.43299551" y3="1.00632219" z3="8.41660877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.02931323" y3="1.05490016" z3="9.39762707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.11237737" y3="-0.75104773" z3="9.60524819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.15590352" y3="-1.10716745" z3="9.59288165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.6905941" y3="-1.01407667" z3="10.60116144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.29903594" y3="-1.52369204" z3="8.57004065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.73640265" y3="-1.0615871" z3="8.09062571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.4398952" y3="-2.63168955" z3="8.6193146">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" 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 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" 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 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:-3.7752,-5.3816,10.7027;-4.7719,-5.1652,11.1327;-3.1238,-5.7256,11.5259;-3.8936,-6.2237,9.9961;-3.1913,-4.1579,10.002;-2.2013,-4.3977,9.5795;-3.0463,-3.3344,10.7253;-4.0716,-3.6606,8.8567;-5.07,-3.3798,9.2441;-4.1949,-4.4726,8.117;-2.5418,-2.7282,7.2869;-1.0031,-1.5199,5.7028;-1.4621,-1.9892,4.804;-.0989,-2.1199,5.9293;-.5481,-.1026,5.3562;-.0922,.3377,6.2604;-1.433,.5166,5.1011;.4571,-.0411,4.2087;.0213,-.5124,3.3043;1.3412,-.6501,4.4786;.9127,1.377,3.8647;1.3417,1.845,4.7705;.0299,1.9883,3.5949;1.934,1.4324,2.7301;1.5204,.997,1.8017;2.2447,2.4694,2.5067;2.8417,.8568,2.9879;-2.2465,-3.8838,6.9848;-1.9288,-1.5291,6.8879;-2.481,-.6077,7.108;-3.5569,-2.5165,8.2393;-1.79,1.5423,10.4853;-2.8623,1.2726,10.4916;-1.7186,2.6334,10.3195;-1.3915,1.3303,11.4957;-1.0334,.7579,9.4161;-1.433,1.0063,8.4166;.0293,1.0549,9.3976;-1.1124,-.751,9.6052;-2.1559,-1.1072,9.5929;-.6906,-1.0141,10.6012;-.299,-1.5237,8.57;.7364,-1.0616,8.0906;-.4399,-2.6317,8.6193;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604932899158</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">0.001202971070 0.000192941811 0.026729513768 0.008696472678</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">-0.008397174 -0.000146286 0.000091125 0.000180237 0.000218738 0.000295370 0.000442410 0.000599511 0.000912736 0.001314860 0.001541771 0.001970797 0.002596412 0.002945781 0.003081232 0.003166832 0.004613209 0.006816718 0.006926225 0.007567333 0.009087266 0.009565758 0.012354773 0.016050954 0.020044950 0.021543038 0.026368917 0.026735007 0.028049397 0.028875177 0.029708399 0.031049447 0.034291497 0.036915820 0.038135443 0.038258139 0.039391454 0.043082101 0.047410245 0.050025880 0.050847068 0.051749572 0.058694534 0.060361185 0.061641849 0.066109134 0.066990105 0.067674325 0.071709389 0.072821300 0.075021323 0.077970293 0.078909072 0.080605889 0.082114671 0.083473438 0.085662236 0.093715556 0.100272899 0.104664066 0.112083702 0.113209985 0.113437336 0.117447562 0.119645911 0.123984152 0.128879737 0.134307598 0.145449155 0.145768177 0.147675310 0.154313423 0.155874141 0.161519856 0.165121117 0.183234527 0.189577526 0.191941904 0.192564926 0.203733238 0.210217758 0.215786822 0.236353323 0.240051771 0.255735164 0.270421690 0.309362149 0.335503199 0.356962592 0.423111934 0.438539151 0.506075919 0.536523319 0.555163742 0.580622095 0.590102998 0.616498034 0.638499221 0.751189165 0.752684747 0.758516955 0.762013604 0.766877307 0.778912267 0.782028211 0.787114461 0.792887638 0.794062232 0.795999741 0.808003521 0.819443622 0.825980169 0.832031609 0.838839864 0.864011872 0.877822086 0.881782624 0.883679482 0.889351700 0.917256946 0.919039210 0.925388244 0.940502511 0.970175200 1.411874057 1.594257383</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="-3.78313169" y3="-5.3949949" z3="10.69144368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.77880951" y3="-5.1774387" z3="11.12257722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.13393681" y3="-5.74772434" z3="11.5122448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.90494656" y3="-6.23133479" z3="9.97920286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.19361718" y3="-4.16934092" z3="9.99920483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.20487039" y3="-4.41069622" z3="9.57513904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.04534076" y3="-3.35141693" z3="10.72782556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.07146465" y3="-3.66140329" z3="8.85715157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.06846102" y3="-3.37873041" z3="9.24636786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.19800934" y3="-4.46869635" z3="8.11313753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.53624787" y3="-2.7275356" z3="7.29452264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.99752435" y3="-1.51900047" z3="5.71076631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.45596266" y3="-1.98814986" z3="4.81167264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.09393025" y3="-2.11955539" z3="5.93832082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.54136794" y3="-0.10221665" z3="5.36368487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.07907176" y3="0.33572084" z3="6.26588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.42619882" y3="0.51951715" z3="5.11484083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.45648599" y3="-0.04126708" z3="4.20987719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.01361438" y3="-0.51089658" z3="3.30813218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="1.34127124" y3="-0.65225789" z3="4.47287111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.91213902" y3="1.37627493" z3="3.86386586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.35045861" y3="1.84217706" z3="4.76615088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.0282857" y3="1.98984253" z3="3.60325027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.92262418" y3="1.43115394" z3="2.71988862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.49924428" y3="0.99760883" z3="1.79515304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.23312916" y3="2.46774995" z3="2.4946361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.8314865" y3="0.85347907" z3="2.96821598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-2.23797895" y3="-3.88431302" z3="6.99522332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.92439094" y3="-1.52746042" z3="6.89488616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.47696588" y3="-0.60638724" z3="7.11412517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55280367" y3="-2.5159088" z3="8.24539174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.79252112" y3="1.55527173" z3="10.47441295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.866663" y3="1.29234659" z3="10.46486973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.71154486" y3="2.64513135" z3="10.30620836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.4108466" y3="1.34456654" z3="11.49182738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-1.02430138" y3="0.76348103" z3="9.41891362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.40950368" y3="1.00884048" z3="8.41273555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.03989267" y3="1.05700405" z3="9.41311557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.11115162" y3="-0.74470385" z3="9.61219928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.15608403" y3="-1.0969017" z3="9.59571398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.69545939" y3="-1.00705366" z3="10.61100966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.2961933" y3="-1.52244512" z3="8.58112586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.74136326" y3="-1.06268985" z3="8.10213465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.43905678" y3="-2.63025874" z3="8.6324556">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" 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 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a35" order="S"/>
                        <bond atomRefs2="a32 a36" 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:-3.7831,-5.395,10.6914;-4.7788,-5.1774,11.1226;-3.1339,-5.7477,11.5122;-3.9049,-6.2313,9.9792;-3.1936,-4.1693,9.9992;-2.2049,-4.4107,9.5751;-3.0453,-3.3514,10.7278;-4.0715,-3.6614,8.8572;-5.0685,-3.3787,9.2464;-4.198,-4.4687,8.1131;-2.5362,-2.7275,7.2945;-.9975,-1.519,5.7108;-1.456,-1.9881,4.8117;-.0939,-2.1196,5.9383;-.5414,-.1022,5.3637;-.0791,.3357,6.2659;-1.4262,.5195,5.1148;.4565,-.0413,4.2099;.0136,-.5109,3.3081;1.3413,-.6523,4.4729;.9121,1.3763,3.8639;1.3505,1.8422,4.7662;.0283,1.9898,3.6033;1.9226,1.4312,2.7199;1.4992,.9976,1.7952;2.2331,2.4677,2.4946;2.8315,.8535,2.9682;-2.238,-3.8843,6.9952;-1.9244,-1.5275,6.8949;-2.477,-.6064,7.1141;-3.5528,-2.5159,8.2454;-1.7925,1.5553,10.4744;-2.8667,1.2923,10.4649;-1.7115,2.6451,10.3062;-1.4108,1.3446,11.4918;-1.0243,.7635,9.4189;-1.4095,1.0088,8.4127;.0399,1.057,9.4131;-1.1112,-.7447,9.6122;-2.1561,-1.0969,9.5957;-.6955,-1.0071,10.611;-.2962,-1.5224,8.5811;.7414,-1.0627,8.1021;-.4391,-2.6303,8.6325;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604928706556</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">0.001808512901 0.000267572882 0.024741664529 0.008735233611</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">-0.008393999 -0.000254466 0.000118071 0.000179120 0.000220011 0.000314227 0.000494095 0.000611596 0.000936822 0.001337140 0.001542558 0.001980176 0.002596974 0.002957850 0.003082649 0.003167328 0.004652725 0.006819510 0.007032433 0.007592807 0.009089481 0.009567096 0.012354850 0.016056889 0.020044807 0.021543455 0.026369969 0.026736728 0.028051878 0.028875862 0.029716634 0.031056159 0.034293320 0.036915863 0.038136013 0.038259136 0.039391579 0.043082092 0.047413745 0.050025061 0.050847625 0.051754703 0.058699492 0.060361753 0.061645611 0.066106904 0.066990659 0.067675266 0.071709593 0.072822625 0.075021725 0.077970393 0.078910244 0.080610073 0.082119536 0.083473323 0.085664034 0.093715583 0.100273412 0.104664451 0.112084143 0.113210115 0.113438797 0.117448448 0.119646231 0.123984155 0.128879847 0.134308254 0.145449836 0.145768172 0.147680912 0.154313688 0.155874413 0.161522467 0.165121203 0.183240092 0.189579761 0.191955579 0.192568639 0.203737219 0.210216890 0.215797530 0.236386203 0.240059477 0.255792957 0.270425418 0.309377273 0.335506175 0.356971796 0.423122063 0.438569045 0.506086731 0.536531668 0.555164476 0.580623082 0.590103331 0.616504895 0.638501568 0.751195761 0.752687233 0.758518027 0.762013618 0.766877982 0.778912033 0.782028656 0.787116058 0.792894995 0.794063212 0.795999994 0.808004159 0.819447054 0.825983847 0.832031619 0.838843222 0.864012070 0.877841705 0.881785774 0.883682632 0.889354578 0.917260466 0.919039564 0.925388318 0.940507130 0.970385912 1.411985702 1.594546978</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="-3.79081321" y3="-5.38949567" z3="10.68881607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.78772342" y3="-5.17118527" z3="11.11643033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.14482871" y3="-5.74283307" z3="11.51187255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.91083138" y3="-6.22554009" z3="9.97601611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.19778963" y3="-4.16422499" z3="9.99882382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.20720309" y3="-4.40596238" z3="9.57946786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.05240915" y3="-3.34618083" z3="10.72780914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.0701041" y3="-3.65611374" z3="8.85278161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.06861" y3="-3.37261299" z3="9.23743848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.19392955" y3="-4.46326415" z3="8.10832628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.52945684" y3="-2.72314799" z3="7.29414217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.98572552" y3="-1.51787926" z3="5.71425365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.44242121" y3="-1.99118037" z3="4.81633468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.08078289" y3="-2.11573044" z3="5.94405467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.53241583" y3="-0.10136104" z3="5.36255271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.06822568" y3="0.33979148" z3="6.26242486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.4189621" y3="0.51829925" z3="5.11453351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.4613516" y3="-0.04252762" z3="4.20492144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.0158637" y3="-0.51662795" z3="3.30676707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="1.34844946" y3="-0.65074385" z3="4.46666451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.91275911" y3="1.37446089" z3="3.85111956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.35584603" y3="1.84441702" z3="4.74905081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.0262911" y3="1.98560448" z3="3.59357165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.91611865" y3="1.42670215" z3="2.70054604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.48726" y3="0.98976425" z3="1.77986505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.22420707" y3="2.46284687" z3="2.46989443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.82717483" y3="0.85075026" z3="2.94494647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-2.23456107" y3="-3.87871867" z3="6.99186259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.91428121" y3="-1.52490022" z3="6.89714473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.46634787" y3="-0.60291892" z3="7.11495558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.54735809" y3="-2.51137217" z3="8.2435665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.80322017" y3="1.5430537" z3="10.49366931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.87472122" y3="1.27234647" z3="10.4871402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.73138014" y3="2.63433359" z3="10.3301983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.41636948" y3="1.33068916" z3="11.50763399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-1.03337011" y3="0.76116329" z3="9.43257145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.42363787" y3="1.00910392" z3="8.42989283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.02826286" y3="1.06163958" z3="9.42491863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.10944396" y3="-0.74821865" z3="9.61898168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.15195766" y3="-1.10709381" z3="9.60140837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.69161843" y3="-1.01196177" z3="10.61615631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.28947199" y3="-1.5169933" z3="8.58597107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.74586603" y3="-1.05121625" z3="8.11040143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.42784063" y3="-2.62557357" z3="8.63247434">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" 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 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" 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 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:-3.7908,-5.3895,10.6888;-4.7877,-5.1712,11.1164;-3.1448,-5.7428,11.5119;-3.9108,-6.2255,9.976;-3.1978,-4.1642,9.9988;-2.2072,-4.406,9.5795;-3.0524,-3.3462,10.7278;-4.0701,-3.6561,8.8528;-5.0686,-3.3726,9.2374;-4.1939,-4.4633,8.1083;-2.5295,-2.7231,7.2941;-.9857,-1.5179,5.7143;-1.4424,-1.9912,4.8163;-.0808,-2.1157,5.9441;-.5324,-.1014,5.3626;-.0682,.3398,6.2624;-1.419,.5183,5.1145;.4614,-.0425,4.2049;.0159,-.5166,3.3068;1.3484,-.6507,4.4667;.9128,1.3745,3.8511;1.3558,1.8444,4.7491;.0263,1.9856,3.5936;1.9161,1.4267,2.7005;1.4873,.9898,1.7799;2.2242,2.4628,2.4699;2.8272,.8508,2.9449;-2.2346,-3.8787,6.9919;-1.9143,-1.5249,6.8971;-2.4663,-.6029,7.115;-3.5474,-2.5114,8.2436;-1.8032,1.5431,10.4937;-2.8747,1.2723,10.4871;-1.7314,2.6343,10.3302;-1.4164,1.3307,11.5076;-1.0334,.7612,9.4326;-1.4236,1.0091,8.4299;.0283,1.0616,9.4249;-1.1094,-.7482,9.619;-2.152,-1.1071,9.6014;-.6916,-1.012,10.6162;-.2895,-1.517,8.586;.7459,-1.0512,8.1104;-.4278,-2.6256,8.6325;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604927943311</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">0.001752430578 0.000285099400 0.026559732435 0.008689063291</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">-0.008400112 -0.000068966 0.000134050 0.000189381 0.000218431 0.000304281 0.000482534 0.000621206 0.000947603 0.001364611 0.001545334 0.001980952 0.002597056 0.002967005 0.003083945 0.003167780 0.004676457 0.006821648 0.007061155 0.007599979 0.009090299 0.009569977 0.012354961 0.016060754 0.020045418 0.021543221 0.026370361 0.026737299 0.028052641 0.028876177 0.029720309 0.031059036 0.034293899 0.036915958 0.038136291 0.038259990 0.039391767 0.043082096 0.047415811 0.050024801 0.050848067 0.051758366 0.058701453 0.060362140 0.061648493 0.066107210 0.066990859 0.067675696 0.071709667 0.072824203 0.075021753 0.077982098 0.078910933 0.080610415 0.082123329 0.083475181 0.085664313 0.093715620 0.100273961 0.104664850 0.112084179 0.113210283 0.113440095 0.117449788 0.119646325 0.123984273 0.128879890 0.134308702 0.145449574 0.145768253 0.147684834 0.154316332 0.155874536 0.161523311 0.165121294 0.183243759 0.189593570 0.191970497 0.192572453 0.203751155 0.210218584 0.215796774 0.236424979 0.240079421 0.255856570 0.270448935 0.309383396 0.335509470 0.356971964 0.423132048 0.438584999 0.506097018 0.536544490 0.555168169 0.580623034 0.590103291 0.616509231 0.638502536 0.751197915 0.752691526 0.758517989 0.762013652 0.766878198 0.778912307 0.782029662 0.787117383 0.792901425 0.794065392 0.796000003 0.808004237 0.819447544 0.825985630 0.832031632 0.838850145 0.864012229 0.877865895 0.881785786 0.883685478 0.889357397 0.917268679 0.919044347 0.925389148 0.940512401 0.970594929 1.412107631 1.594785344</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="-3.79145426" y3="-5.37636437" z3="10.69767577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.7928031" y3="-5.160837" z3="11.11695473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.14898533" y3="-5.72052279" z3="11.52766238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.90166823" y3="-6.21800167" z3="9.98940914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.20093206" y3="-4.15205279" z3="10.00395404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.20647556" y3="-4.39104987" z3="9.59163095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.06409696" y3="-3.32905281" z3="10.72931507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.06971705" y3="-3.65517035" z3="8.84997142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.07181777" y3="-3.37420545" z3="9.227518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.18546333" y3="-4.46754801" z3="8.10958801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.52730685" y3="-2.72450777" z3="7.29205185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.98811911" y3="-1.51879878" z3="5.70680752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.44505809" y3="-1.99442394" z3="4.8103546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.08184078" y3="-2.11451322" z3="5.93642952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.53823598" y3="-0.10180774" z3="5.35252893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.08028855" y3="0.34371046" z3="6.25338548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.42576655" y3="0.5138532" z3="5.09793373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.46185471" y3="-0.04302696" z3="4.20041462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.02319046" y3="-0.52059484" z3="3.30067256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="1.34920087" y3="-0.64791474" z3="4.46915802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.91126799" y3="1.37449455" z3="3.84630416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.34621384" y3="1.84797968" z3="4.74637316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.02482441" y3="1.98233337" z3="3.58066681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.9231205" y3="1.4269689" z3="2.70327711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.5026875" y3="0.98652362" z3="1.78034741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.22974315" y3="2.46352255" z3="2.47260574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.83407693" y3="0.85433423" z3="2.95605015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-2.22572627" y3="-3.88155937" z3="6.99801455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.91504519" y3="-1.52498985" z3="6.89106146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.46941293" y3="-0.60405566" z3="7.10658054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.54947168" y3="-2.51138219" z3="8.23649516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.80402752" y3="1.52653567" z3="10.51168217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.87480019" y3="1.25009677" z3="10.50969631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.73797447" y3="2.61960817" z3="10.35675804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.4095035" y3="1.30726966" z3="11.52237813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-1.03727697" y3="0.75689975" z3="9.43860752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.4340445" y3="1.0112347" z3="8.43916334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.02352419" y3="1.06182774" z3="9.42743044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.10717858" y3="-0.75428376" z3="9.61438612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.14852687" y3="-1.11654993" z3="9.59685502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.68599411" y3="-1.02345962" z3="10.60907478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.28681564" y3="-1.51247128" z3="8.57345274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.74461002" y3="-1.03648922" z3="8.09704892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.41684835" y3="-2.62217173" z3="8.61464674">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" 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 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" 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 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:-3.7915,-5.3764,10.6977;-4.7928,-5.1608,11.117;-3.149,-5.7205,11.5277;-3.9017,-6.218,9.9894;-3.2009,-4.1521,10.004;-2.2065,-4.391,9.5916;-3.0641,-3.3291,10.7293;-4.0697,-3.6552,8.85;-5.0718,-3.3742,9.2275;-4.1855,-4.4675,8.1096;-2.5273,-2.7245,7.2921;-.9881,-1.5188,5.7068;-1.4451,-1.9944,4.8104;-.0818,-2.1145,5.9364;-.5382,-.1018,5.3525;-.0803,.3437,6.2534;-1.4258,.5139,5.0979;.4619,-.043,4.2004;.0232,-.5206,3.3007;1.3492,-.6479,4.4692;.9113,1.3745,3.8463;1.3462,1.848,4.7464;.0248,1.9823,3.5807;1.9231,1.427,2.7033;1.5027,.9865,1.7803;2.2297,2.4635,2.4726;2.8341,.8543,2.9561;-2.2257,-3.8816,6.998;-1.915,-1.525,6.8911;-2.4694,-.6041,7.1066;-3.5495,-2.5114,8.2365;-1.804,1.5265,10.5117;-2.8748,1.2501,10.5097;-1.738,2.6196,10.3568;-1.4095,1.3073,11.5224;-1.0373,.7569,9.4386;-1.434,1.0112,8.4392;.0235,1.0618,9.4274;-1.1072,-.7543,9.6144;-2.1485,-1.1165,9.5969;-.686,-1.0235,10.6091;-.2868,-1.5125,8.5735;.7446,-1.0365,8.097;-.4168,-2.6222,8.6146;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604931560651</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">0.001234568833 0.000208915198 0.035862946343 0.008548440399</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">-0.008403799 -0.000040785 0.000122963 0.000181921 0.000222350 0.000303489 0.000481652 0.000623161 0.000962705 0.001392691 0.001554660 0.001981455 0.002597067 0.002980110 0.003084036 0.003167402 0.004707760 0.006842035 0.007078548 0.007604267 0.009090332 0.009576568 0.012355926 0.016063862 0.020045770 0.021543163 0.026370829 0.026737802 0.028053256 0.028876305 0.029724150 0.031061265 0.034294384 0.036917409 0.038136928 0.038260250 0.039392704 0.043082176 0.047418054 0.050024069 0.050847959 0.051760200 0.058703264 0.060361905 0.061650253 0.066105663 0.066991193 0.067675402 0.071709672 0.072825745 0.075021464 0.077999346 0.078910626 0.080611229 0.082127590 0.083481130 0.085664384 0.093715677 0.100274403 0.104664534 0.112084000 0.113210474 0.113438875 0.117449862 0.119646338 0.123984299 0.128879907 0.134308800 0.145449508 0.145768527 0.147688861 0.154315671 0.155874198 0.161523543 0.165121313 0.183246062 0.189603603 0.191971496 0.192572974 0.203755058 0.210231161 0.215796489 0.236460384 0.240096215 0.255886043 0.270459744 0.309388374 0.335513473 0.356989282 0.423135680 0.438597288 0.506110505 0.536547682 0.555174036 0.580623003 0.590103759 0.616509541 0.638503083 0.751198304 0.752694923 0.758518148 0.762013705 0.766878389 0.778914265 0.782029124 0.787118748 0.792903652 0.794065112 0.795999975 0.808004954 0.819449665 0.825988904 0.832031561 0.838854752 0.864012355 0.877856659 0.881785043 0.883686328 0.889359206 0.917281241 0.919044975 0.925392018 0.940516056 0.970760930 1.412234404 1.594974443</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="-3.79298557" y3="-5.3663802" z3="10.7029867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.79749262" y3="-5.15392646" z3="11.11580414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.15388999" y3="-5.70460009" z3="11.53774669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.89549478" y3="-6.21080485" z3="9.9972917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.20409219" y3="-4.14192636" z3="10.0080772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.20615407" y3="-4.3776923" z3="9.60245347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.07498688" y3="-3.31592474" z3="10.73121704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.06857769" y3="-3.65316115" z3="8.8476492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.07369302" y3="-3.37478694" z3="9.21883213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.17695837" y3="-4.46850388" z3="8.10969952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.52615619" y3="-2.7231712" z3="7.28910029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.98835686" y3="-1.51883219" z3="5.70174337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.44604318" y3="-1.99624543" z3="4.8066493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.08122749" y3="-2.11342126" z3="5.93071656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.54059112" y3="-0.10184863" z3="5.34469985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.08734277" y3="0.34765421" z3="6.24586122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.42868159" y3="0.51064165" z3="5.08451329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.46441083" y3="-0.04400022" z3="4.19681375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.03238269" y3="-0.5278574" z3="3.29711653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="1.3532511" y3="-0.64345538" z3="4.47288883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.90886376" y3="1.37408001" z3="3.83840507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.3339253" y3="1.85492381" z3="4.73952159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.02115619" y3="1.97564392" z3="3.56219822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.9299005" y3="1.42589643" z3="2.70335677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.51992382" y3="0.97725411" z3="1.77941287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.23198089" y3="2.46303811" z3="2.46907257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.84240389" y3="0.86042294" z3="2.96725174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-2.22416725" y3="-3.87946515" z3="6.995735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.91387145" y3="-1.52432603" z3="6.88737644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.46954305" y3="-0.60354533" z3="7.10098762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.54897255" y3="-2.50998152" z3="8.2326109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.80337531" y3="1.51277595" z3="10.53091389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.87181097" y3="1.22913579" z3="10.54555925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.74846149" y3="2.60645422" z3="10.37753424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.39087963" y3="1.29428345" z3="11.53401687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-1.04731701" y3="0.75201905" z3="9.44446704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.45958114" y3="1.00918152" z3="8.45240277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.01149722" y3="1.06211203" z3="9.42010542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.10568193" y3="-0.76040931" z3="9.61304297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.14470867" y3="-1.12945319" z3="9.59866003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.67761413" y3="-1.03181498" z3="10.60396039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.28451055" y3="-1.50785297" z3="8.56454955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.74328011" y3="-1.02385941" z3="8.08884732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.40811857" y3="-2.61888333" z3="8.60052356">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" 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 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" 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 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:-3.793,-5.3664,10.703;-4.7975,-5.1539,11.1158;-3.1539,-5.7046,11.5377;-3.8955,-6.2108,9.9973;-3.2041,-4.1419,10.0081;-2.2062,-4.3777,9.6025;-3.075,-3.3159,10.7312;-4.0686,-3.6532,8.8476;-5.0737,-3.3748,9.2188;-4.177,-4.4685,8.1097;-2.5262,-2.7232,7.2891;-.9884,-1.5188,5.7017;-1.446,-1.9962,4.8066;-.0812,-2.1134,5.9307;-.5406,-.1018,5.3447;-.0873,.3477,6.2459;-1.4287,.5106,5.0845;.4644,-.044,4.1968;.0324,-.5279,3.2971;1.3533,-.6435,4.4729;.9089,1.3741,3.8384;1.3339,1.8549,4.7395;.0212,1.9756,3.5622;1.9299,1.4259,2.7034;1.5199,.9773,1.7794;2.232,2.463,2.4691;2.8424,.8604,2.9673;-2.2242,-3.8795,6.9957;-1.9139,-1.5243,6.8874;-2.4695,-.6035,7.101;-3.549,-2.51,8.2326;-1.8034,1.5128,10.5309;-2.8718,1.2291,10.5456;-1.7485,2.6065,10.3775;-1.3909,1.2943,11.534;-1.0473,.752,9.4445;-1.4596,1.0092,8.4524;.0115,1.0621,9.4201;-1.1057,-.7604,9.613;-2.1447,-1.1295,9.5987;-.6776,-1.0318,10.604;-.2845,-1.5079,8.5645;.7433,-1.0239,8.0888;-.4081,-2.6189,8.6005;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604931643607</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">0.000704438422 0.000120864506 0.027715386631 0.008742720844</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">-0.008408007 -0.000048338 0.000109097 0.000197481 0.000250915 0.000324294 0.000473614 0.000614776 0.000963049 0.001393618 0.001555421 0.001982428 0.002597343 0.002996449 0.003084763 0.003177461 0.004721267 0.006878907 0.007076479 0.007604566 0.009090186 0.009579318 0.012356470 0.016064930 0.020046172 0.021543416 0.026370638 0.026737915 0.028055969 0.028876282 0.029726764 0.031061139 0.034296456 0.036918064 0.038137349 0.038261051 0.039392721 0.043082177 0.047418549 0.050024228 0.050847883 0.051760736 0.058700247 0.060362121 0.061652728 0.066103911 0.066990561 0.067674688 0.071709886 0.072828286 0.075021301 0.078005915 0.078911184 0.080610473 0.082133563 0.083496642 0.085669626 0.093716206 0.100274606 0.104664698 0.112084152 0.113210655 0.113438955 0.117450008 0.119646270 0.123984566 0.128880218 0.134308994 0.145450127 0.145768643 0.147689746 0.154314576 0.155874842 0.161523459 0.165121252 0.183246474 0.189607130 0.191971496 0.192576295 0.203757863 0.210226311 0.215794875 0.236511807 0.240086591 0.255884314 0.270461592 0.309389794 0.335534754 0.357023041 0.423136864 0.438601570 0.506118096 0.536547649 0.555174661 0.580625091 0.590104376 0.616514072 0.638503310 0.751199179 0.752694921 0.758518139 0.762013705 0.766878464 0.778916657 0.782030076 0.787122994 0.792905228 0.794067649 0.796000058 0.808007324 0.819453066 0.825990298 0.832031689 0.838856655 0.864012750 0.877858803 0.881789408 0.883686486 0.889360676 0.917283183 0.919047838 0.925392061 0.940521570 0.970808186 1.412260744 1.595030643</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="-3.78504986" y3="-5.37564475" z3="10.70074636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.78591679" y3="-5.1622227" z3="11.12171168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.14046942" y3="-5.71751205" z3="11.52969201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.89461561" y3="-6.21788148" z3="9.99360256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.19862636" y3="-4.15069879" z3="10.00476806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.20424024" y3="-4.38754487" z3="9.59133572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.06266047" y3="-3.32681355" z3="10.72894269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.07005962" y3="-3.65711413" z3="8.8517074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.07205437" y3="-3.37789568" z3="9.23049975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.18512211" y3="-4.4702988" z3="8.11245556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.53312433" y3="-2.72539526" z3="7.28885919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.9950548" y3="-1.5189582" z3="5.70312019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.45292201" y3="-1.99264282" z3="4.80610291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.08942272" y3="-2.11611843" z3="5.93141337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.54369572" y3="-0.1019068" z3="5.35087184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.08883314" y3="0.34331231" z3="6.25343535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.43020441" y3="0.51398646" z3="5.09318923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.46117298" y3="-0.04272378" z3="4.20290803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.02740673" y3="-0.52183329" z3="3.30151649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="1.3482483" y3="-0.64593848" z3="4.47643655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.90988767" y3="1.37530308" z3="3.84975061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.33661286" y3="1.85146355" z3="4.7525308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.02398993" y3="1.98057802" z3="3.57600518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.93084004" y3="1.42823076" z3="2.71469743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.51936611" y3="0.98413578" z3="1.78927746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.23596613" y3="2.46527482" z3="2.48407425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.84167896" y3="0.85914397" z3="2.97636924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-2.23330048" y3="-3.88159604" z3="6.99208208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.92113796" y3="-1.52607255" z3="6.8880653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.47528675" y3="-0.60514811" z3="7.10466874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.5526987" y3="-2.51319102" z3="8.23627122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.7960387" y3="1.52894961" z3="10.50909991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.86673813" y3="1.25377384" z3="10.51809911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.73102995" y3="2.62122882" z3="10.34981886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.39219659" y3="1.31310412" z3="11.5162268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-1.03934363" y3="0.75563981" z3="9.43210651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.44396471" y3="1.00878828" z3="8.43595683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.02171014" y3="1.05836387" z3="9.41172428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.10948369" y3="-0.75507624" z3="9.61047518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.15099488" y3="-1.11697273" z3="9.59587789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.68588405" y3="-1.0230117" z3="10.60426821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.29158298" y3="-1.51518321" z3="8.56893528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.74015074" y3="-1.04175559" z3="8.09146076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.4236392" y3="-2.62473873" z3="8.611216">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" 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 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" 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 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:-3.785,-5.3756,10.7007;-4.7859,-5.1622,11.1217;-3.1405,-5.7175,11.5297;-3.8946,-6.2179,9.9936;-3.1986,-4.1507,10.0048;-2.2042,-4.3875,9.5913;-3.0627,-3.3268,10.7289;-4.0701,-3.6571,8.8517;-5.0721,-3.3779,9.2305;-4.1851,-4.4703,8.1125;-2.5331,-2.7254,7.2889;-.9951,-1.519,5.7031;-1.4529,-1.9926,4.8061;-.0894,-2.1161,5.9314;-.5437,-.1019,5.3509;-.0888,.3433,6.2534;-1.4302,.514,5.0932;.4612,-.0427,4.2029;.0274,-.5218,3.3015;1.3482,-.6459,4.4764;.9099,1.3753,3.8498;1.3366,1.8515,4.7525;.024,1.9806,3.576;1.9308,1.4282,2.7147;1.5194,.9841,1.7893;2.236,2.4653,2.4841;2.8417,.8591,2.9764;-2.2333,-3.8816,6.9921;-1.9211,-1.5261,6.8881;-2.4753,-.6051,7.1047;-3.5527,-2.5132,8.2363;-1.796,1.5289,10.5091;-2.8667,1.2538,10.5181;-1.731,2.6212,10.3498;-1.3922,1.3131,11.5162;-1.0393,.7556,9.4321;-1.444,1.0088,8.436;.0217,1.0584,9.4117;-1.1095,-.7551,9.6105;-2.151,-1.117,9.5959;-.6859,-1.023,10.6043;-.2916,-1.5152,8.5689;.7402,-1.0418,8.0915;-.4236,-2.6247,8.6112;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604933744055</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">0.000382985326 0.000072556964 0.014242289247 0.004395674873</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">-0.008405163 0.000048483 0.000084726 0.000162655 0.000198280 0.000349024 0.000479829 0.000613951 0.000964173 0.001402396 0.001554115 0.001983576 0.002597074 0.003007096 0.003083552 0.003171735 0.004721578 0.006923352 0.007054048 0.007590180 0.009088072 0.009586319 0.012356370 0.016065289 0.020045742 0.021546116 0.026370900 0.026738322 0.028057469 0.028877011 0.029731459 0.031062135 0.034297554 0.036918104 0.038137274 0.038261211 0.039393062 0.043082235 0.047419932 0.050035380 0.050847929 0.051756983 0.058714339 0.060363130 0.061664055 0.066104705 0.066991568 0.067676370 0.071710807 0.072828965 0.075021002 0.078013545 0.078920937 0.080611585 0.082142593 0.083506033 0.085670220 0.093716939 0.100274994 0.104664998 0.112087578 0.113211994 0.113441032 0.117449171 0.119646528 0.123984711 0.128880821 0.134310977 0.145449958 0.145768950 0.147693642 0.154313043 0.155875565 0.161524716 0.165121870 0.183249405 0.189632176 0.191981116 0.192584770 0.203773952 0.210239179 0.215818434 0.236950319 0.240112976 0.255919902 0.270467680 0.309401770 0.335620679 0.357122119 0.423138102 0.438629960 0.506146127 0.536564294 0.555175094 0.580634960 0.590104036 0.616517156 0.638505683 0.751202312 0.752700747 0.758520213 0.762014697 0.766882051 0.778917647 0.782032985 0.787137226 0.792910962 0.794073036 0.796000140 0.808011258 0.819463407 0.825993449 0.832032395 0.838859154 0.864014229 0.877861676 0.881850063 0.883687577 0.889386999 0.917286991 0.919072396 0.925395097 0.940537004 0.970927526 1.412318894 1.595234469</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="-3.78087317" y3="-5.3782271" z3="10.70168374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.77993077" y3="-5.16343338" z3="11.12651701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.13341002" y3="-5.72108665" z3="11.52820584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.89430597" y3="-6.22041894" z3="9.99477974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.19541134" y3="-4.15390144" z3="10.00366129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.20300129" y3="-4.39219722" z3="9.58617897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.05530985" y3="-3.3301988" z3="10.72747125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.07075531" y3="-3.65863176" z3="8.85406634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.07107606" y3="-3.37852199" z3="9.23674681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.18958925" y3="-4.47134774" z3="8.11469411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.5364553" y3="-2.72692822" z3="7.28861644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.99876707" y3="-1.51952239" z3="5.70292138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.45746382" y3="-1.99101305" z3="4.80514386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.09380786" y3="-2.11812896" z3="5.93011236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.54571975" y3="-0.10235059" z3="5.35330927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.09003878" y3="0.34038415" z3="6.25660705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.43144535" y3="0.51524976" z3="5.09721463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.45893519" y3="-0.04194945" z3="4.20530985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.02363171" y3="-0.51663576" z3="3.30244284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="1.34430727" y3="-0.64852997" z3="4.47649297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.91165839" y3="1.37601881" z3="3.85712206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.34038921" y3="1.84737301" z3="4.7612801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.02753201" y3="1.9849277" z3="3.58635481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.93194148" y3="1.43033157" z3="2.72169643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.5184203" y3="0.99147305" z3="1.79490426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.24042103" y3="2.46725282" z3="2.49508692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.84090532" y3="0.85723123" z3="2.98038519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-2.23766572" y3="-3.88316487" z3="6.99065273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.92431521" y3="-1.52751458" z3="6.88822531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.4779857" y3="-0.60659422" z3="7.10600623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55460245" y3="-2.51466208" z3="8.23755583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.79410194" y3="1.53505409" z3="10.4976381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.86569667" y3="1.26276943" z3="10.50385682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.72548026" y3="2.62684864" z3="10.33564428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.39420761" y3="1.32074349" z3="11.50686862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-1.03615454" y3="0.75657363" z3="9.42502086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.43728129" y3="1.00758212" z3="8.42678453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.02576623" y3="1.056711" z3="9.40663826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.11054632" y3="-0.75345042" z3="9.60801788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.15301969" y3="-1.11270574" z3="9.59439335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.68780197" y3="-1.01946174" z3="10.60273006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.29468414" y3="-1.51886226" z3="8.56879861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.73865934" y3="-1.04984053" z3="8.09036775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.43002481" y3="-2.62785738" z3="8.61416813">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" 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 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" 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 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:-3.7809,-5.3782,10.7017;-4.7799,-5.1634,11.1265;-3.1334,-5.7211,11.5282;-3.8943,-6.2204,9.9948;-3.1954,-4.1539,10.0037;-2.203,-4.3922,9.5862;-3.0553,-3.3302,10.7275;-4.0708,-3.6586,8.8541;-5.0711,-3.3785,9.2367;-4.1896,-4.4713,8.1147;-2.5365,-2.7269,7.2886;-.9988,-1.5195,5.7029;-1.4575,-1.991,4.8051;-.0938,-2.1181,5.9301;-.5457,-.1024,5.3533;-.09,.3404,6.2566;-1.4314,.5152,5.0972;.4589,-.0419,4.2053;.0236,-.5166,3.3024;1.3443,-.6485,4.4765;.9117,1.376,3.8571;1.3404,1.8474,4.7613;.0275,1.9849,3.5864;1.9319,1.4303,2.7217;1.5184,.9915,1.7949;2.2404,2.4673,2.4951;2.8409,.8572,2.9804;-2.2377,-3.8832,6.9907;-1.9243,-1.5275,6.8882;-2.478,-.6066,7.106;-3.5546,-2.5147,8.2376;-1.7941,1.5351,10.4976;-2.8657,1.2628,10.5039;-1.7255,2.6268,10.3356;-1.3942,1.3207,11.5069;-1.0362,.7566,9.425;-1.4373,1.0076,8.4268;.0258,1.0567,9.4066;-1.1105,-.7535,9.608;-2.153,-1.1127,9.5944;-.6878,-1.0195,10.6027;-.2947,-1.5189,8.5688;.7387,-1.0498,8.0904;-.43,-2.6279,8.6142;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604934478910</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">0.000091125031 0.000018665663 0.011626456800 0.003606009213</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.004938269902 0.003292179934</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.008404625 0.000020379 0.000099630 0.000139080 0.000194006 0.000369469 0.000470108 0.000616999 0.000958447 0.001402578 0.001555501 0.001982091 0.002596771 0.003006969 0.003082680 0.003170745 0.004726266 0.006928656 0.007063994 0.007591601 0.009088354 0.009584083 0.012356193 0.016065809 0.020045228 0.021546626 0.026371231 0.026739137 0.028060628 0.028876888 0.029733100 0.031063994 0.034297998 0.036918244 0.038137130 0.038261200 0.039393183 0.043082320 0.047420492 0.050036254 0.050847681 0.051758094 0.058716119 0.060363370 0.061665999 0.066104990 0.066991719 0.067676250 0.071710870 0.072828604 0.075020018 0.078017119 0.078921223 0.080613493 0.082143165 0.083509464 0.085672544 0.093716986 0.100275143 0.104665193 0.112087465 0.113212218 0.113442477 0.117449277 0.119646598 0.123984981 0.128880795 0.134311166 0.145449240 0.145768948 0.147695837 0.154313295 0.155874688 0.161524955 0.165121851 0.183251507 0.189633904 0.191981370 0.192585461 0.203775049 0.210252210 0.215821748 0.236951162 0.240122406 0.255915362 0.270476127 0.309409881 0.335622368 0.357137695 0.423139829 0.438641693 0.506148860 0.536564786 0.555175719 0.580635663 0.590104557 0.616517305 0.638506194 0.751204844 0.752701962 0.758520779 0.762014684 0.766881994 0.778919180 0.782033264 0.787138220 0.792911930 0.794073035 0.796000287 0.808011887 0.819465906 0.825994966 0.832032557 0.838859793 0.864014563 0.877867635 0.881850848 0.883688457 0.889388798 0.917288892 0.919073337 0.925395749 0.940538170 0.970972994 1.412349389 1.595297826</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="-3.78101602" y3="-5.38387792" z3="10.69978531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.77884165" y3="-5.16828346" z3="11.12694043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.13259261" y3="-5.72936065" z3="11.52437468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.89721935" y3="-6.22453008" z3="9.99161065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.19485241" y3="-4.15925782" z3="10.0028107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.20356476" y3="-4.39833231" z3="9.58326485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.05237731" y3="-3.33694508" z3="10.72769087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.07130152" y3="-3.66088168" z3="8.85543979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.07069549" y3="-3.38029795" z3="9.24011757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.19223445" y3="-4.47222903" z3="8.11492727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.53780896" y3="-2.72836071" z3="7.28972793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.00063661" y3="-1.52011396" z3="5.70399933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.45909156" y3="-1.99098812" z3="4.80577122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.09577166" y3="-2.11887352" z3="5.93118582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.5473541" y3="-0.1027574" z3="5.35547109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.0919599" y3="0.33932611" z3="6.25924423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.43293508" y3="0.51512263" z3="5.09950886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.45784309" y3="-0.04155417" z3="4.20795716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.02302936" y3="-0.51572758" z3="3.30457106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="1.34316983" y3="-0.64820295" z3="4.47920556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.91052221" y3="1.37669028" z3="3.86089124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.33838894" y3="1.84766283" z3="4.76566952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.02646237" y3="1.98554048" z3="3.58971756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.93176922" y3="1.43184035" z3="2.7263436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.5192066" y3="0.99322512" z3="1.7989994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.24005122" y3="2.46896461" z3="2.50043881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.84073346" y3="0.85895857" z3="2.98556802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-2.23927022" y3="-3.88461744" z3="6.99113999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.92636423" y3="-1.52868018" z3="6.88909013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.47993631" y3="-0.60787804" z3="7.10754826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.5548543" y3="-2.51644914" z3="8.23999958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.78891959" y3="1.5429907" z3="10.48931082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.86114958" y3="1.27330525" z3="10.49604415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.7175193" y3="2.63410178" z3="10.32401782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.38984214" y3="1.33078581" z3="11.49932431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-1.03265718" y3="0.75935416" z3="9.41931232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.43275084" y3="1.00816197" z3="8.42011091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.02998072" y3="1.05687576" z3="9.40037074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.11072974" y3="-0.74989513" z3="9.60707459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.15396264" y3="-1.10697648" z3="9.59409251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.68904835" y3="-1.01367004" z3="10.6028465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.29618956" y3="-1.5204565" z3="8.57071326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.73836163" y3="-1.05540136" z3="8.09107223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.434433" y3="-2.6289204" z3="8.6190722">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" 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 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" 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 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:-3.781,-5.3839,10.6998;-4.7788,-5.1683,11.1269;-3.1326,-5.7294,11.5244;-3.8972,-6.2245,9.9916;-3.1949,-4.1593,10.0028;-2.2036,-4.3983,9.5833;-3.0524,-3.3369,10.7277;-4.0713,-3.6609,8.8554;-5.0707,-3.3803,9.2401;-4.1922,-4.4722,8.1149;-2.5378,-2.7284,7.2897;-1.0006,-1.5201,5.704;-1.4591,-1.991,4.8058;-.0958,-2.1189,5.9312;-.5474,-.1028,5.3555;-.092,.3393,6.2592;-1.4329,.5151,5.0995;.4578,-.0416,4.208;.023,-.5157,3.3046;1.3432,-.6482,4.4792;.9105,1.3767,3.8609;1.3384,1.8477,4.7657;.0265,1.9855,3.5897;1.9318,1.4318,2.7263;1.5192,.9932,1.799;2.2401,2.469,2.5004;2.8407,.859,2.9856;-2.2393,-3.8846,6.9911;-1.9264,-1.5287,6.8891;-2.4799,-.6079,7.1075;-3.5549,-2.5164,8.24;-1.7889,1.543,10.4893;-2.8611,1.2733,10.496;-1.7175,2.6341,10.324;-1.3898,1.3308,11.4993;-1.0327,.7594,9.4193;-1.4328,1.0082,8.4201;.03,1.0569,9.4004;-1.1107,-.7499,9.6071;-2.154,-1.107,9.5941;-.689,-1.0137,10.6028;-.2962,-1.5205,8.5707;.7384,-1.0554,8.0911;-.4344,-2.6289,8.6191;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-774.604934328597</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">0.000236410165 0.000035461160 0.008211158811 0.002616034890</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001903471451 0.001268980967</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="126">-0.008398733 0.000045765 0.000081156 0.000166827 0.000244006 0.000370808 0.000463208 0.000613072 0.000945357 0.001389642 0.001548966 0.001984823 0.002597177 0.003005134 0.003084338 0.003172871 0.004723998 0.006932041 0.007088930 0.007595945 0.009089288 0.009579815 0.012356158 0.016069170 0.020044561 0.021545450 0.026371018 0.026740157 0.028061705 0.028877015 0.029736630 0.031067080 0.034298655 0.036917151 0.038136743 0.038262366 0.039392757 0.043082227 0.047421572 0.050036701 0.050847600 0.051762554 0.058715216 0.060362479 0.061666195 0.066103335 0.066992351 0.067676418 0.071711020 0.072828755 0.075019743 0.078019861 0.078921730 0.080616709 0.082146243 0.083515577 0.085673559 0.093717037 0.100274904 0.104665711 0.112087158 0.113212124 0.113442912 0.117449253 0.119646896 0.123984839 0.128880796 0.134311647 0.145448634 0.145768357 0.147698501 0.154313801 0.155874331 0.161525479 0.165121992 0.183254687 0.189636420 0.191984962 0.192588781 0.203778172 0.210266970 0.215829605 0.236954689 0.240125601 0.255945494 0.270482209 0.309423402 0.335623942 0.357156686 0.423140367 0.438655197 0.506152302 0.536566960 0.555175118 0.580638228 0.590106270 0.616521059 0.638506705 0.751209616 0.752703458 0.758520977 0.762014814 0.766881936 0.778922707 0.782037194 0.787138875 0.792912113 0.794075788 0.796000696 0.808011441 0.819474201 0.825995628 0.832032842 0.838861341 0.864015222 0.877881243 0.881849403 0.883690153 0.889390601 0.917291523 0.919076145 0.925395921 0.940539252 0.971035387 1.412436842 1.595373369</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="-3.78062222" y3="-5.37972636" z3="10.70135923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.77904151" y3="-5.16442128" z3="11.12731493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.13261783" y3="-5.7235273" z3="11.52699485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.89543545" y3="-6.22142928" z3="9.99417628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.19493482" y3="-4.15549713" z3="10.00334572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.20300398" y3="-4.39420966" z3="9.58506328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.05383158" y3="-3.33212989" z3="10.72730423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.07079321" y3="-3.65933789" z3="8.85456944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.07077296" y3="-3.37911369" z3="9.23798954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.19035945" y3="-4.47165204" z3="8.1148996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.53694882" y3="-2.72733265" z3="7.28886814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-0.99954034" y3="-1.51967523" z3="5.7030574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.45826007" y3="-1.99084379" z3="4.80512466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-0.0946946" y3="-2.11849382" z3="5.930152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.54621541" y3="-0.10249747" z3="5.35386228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.09042972" y3="0.3398291" z3="6.25728193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.43180649" y3="0.51537538" z3="5.09799508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.45846992" y3="-0.04187956" z3="4.20589729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="0.02295288" y3="-0.5157611" z3="3.30272252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="1.34353727" y3="-0.64906996" z3="4.47670022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.91190955" y3="1.37607844" z3="3.858659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.34094577" y3="1.84655097" z3="4.76311942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.02809251" y3="1.9856557" z3="3.58839202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.93215007" y3="1.43064767" z3="2.72320465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.51832125" y3="0.99275157" z3="1.796103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="2.24122339" y3="2.46755222" z3="2.49737241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="2.84078922" y3="0.85680729" z3="2.98139511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="-2.23822746" y3="-3.88355584" z3="6.99069206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-1.92510403" y3="-1.52781615" z3="6.88833554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.47876272" y3="-0.60694535" z3="7.1063267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55468587" y3="-2.51522257" z3="8.23829091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-1.79287942" y3="1.53723232" z3="10.49526975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-2.86453639" y3="1.26540258" z3="10.50209324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.72381263" y3="2.62878809" z3="10.33222898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-1.39271447" y3="1.32372644" z3="11.50454321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-1.03571614" y3="0.75744707" z3="9.42316404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.43699768" y3="1.00767132" z3="8.42482284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="0.0262951" y3="1.05709394" z3="9.40423986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-1.11074391" y3="-0.75232094" z3="9.60760006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.15333696" y3="-1.11121847" z3="9.59430226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.68809952" y3="-1.01750208" z3="10.60258146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-0.2952161" y3="-1.5190639" z3="8.56918601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="0.73836847" y3="-1.05106755" z3="8.09039313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-0.43127542" y3="-2.62791183" z3="8.61537858">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a31" 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 a15" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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 a35" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a36" 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 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:-3.7806,-5.3797,10.7014;-4.779,-5.1644,11.1273;-3.1326,-5.7235,11.527;-3.8954,-6.2214,9.9942;-3.1949,-4.1555,10.0033;-2.203,-4.3942,9.5851;-3.0538,-3.3321,10.7273;-4.0708,-3.6593,8.8546;-5.0708,-3.3791,9.238;-4.1904,-4.4717,8.1149;-2.5369,-2.7273,7.2889;-.9995,-1.5197,5.7031;-1.4583,-1.9908,4.8051;-.0947,-2.1185,5.9302;-.5462,-.1025,5.3539;-.0904,.3398,6.2573;-1.4318,.5154,5.098;.4585,-.0419,4.2059;.023,-.5158,3.3027;1.3435,-.6491,4.4767;.9119,1.3761,3.8587;1.3409,1.8466,4.7631;.0281,1.9857,3.5884;1.9322,1.4306,2.7232;1.5183,.9928,1.7961;2.2412,2.4676,2.4974;2.8408,.8568,2.9814;-2.2382,-3.8836,6.9907;-1.9251,-1.5278,6.8883;-2.4788,-.6069,7.1063;-3.5547,-2.5152,8.2383;-1.7929,1.5372,10.4953;-2.8645,1.2654,10.5021;-1.7238,2.6288,10.3322;-1.3927,1.3237,11.5045;-1.0357,.7574,9.4232;-1.437,1.0077,8.4248;.0263,1.0571,9.4042;-1.1107,-.7523,9.6076;-2.1533,-1.1112,9.5943;-.6881,-1.0175,10.6026;-.2952,-1.5191,8.5692;.7384,-1.0511,8.0904;-.4313,-2.6279,8.6154;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-774.604934527179</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">-143.26788005 22.54935187 28.92348836 33.98432716 45.62681721 58.09400776 62.37799414 77.38183493 87.70340921 108.38785334 117.84726894 121.65338315 125.37758508 157.99569226 179.23235810 205.48142507 226.48869622 237.88063141 242.35871712 258.39566328 262.71073867 270.58883949 295.20823867 326.40377752 352.47246126 367.70831566 416.01863817 444.25084363 476.93035534 576.69035873 666.12200304 706.62083871 743.65692734 754.43782277 758.85688702 764.39413467 768.85838509 788.17629162 847.88309985 863.31573069 885.97933197 899.29494648 908.61942858 915.35274788 938.32891566 969.11817919 986.48147197 1007.12339042 1048.91180299 1068.02818935 1076.11763365 1077.53413971 1094.91049832 1101.89962955 1127.36897174 1136.70514179 1146.06878396 1149.08074172 1154.60925276 1188.39405920 1192.93385856 1205.06384371 1240.43226488 1255.06209253 1263.60152541 1294.16225229 1297.48582630 1304.28658322 1327.41837393 1328.30595697 1334.98056387 1337.61516238 1342.40693922 1346.81343599 1391.31325797 1402.56910685 1407.51461825 1413.78889054 1417.98787543 1420.37830847 1430.66162759 1439.44523468 1471.40369374 1479.40206013 1481.53312445 1483.42023677 1487.16711644 1487.41637881 1488.48390642 1490.61319901 1491.34125987 1492.65436979 1494.74155495 1499.23954734 1500.87581736 1502.38077262 1504.69277138 1714.24688644 1779.77191197 2913.60310830 2949.60237030 2968.77571423 2997.93647425 3003.43840739 3008.25201851 3013.20058471 3015.12933783 3021.90254250 3022.90219270 3027.76765109 3049.82814823 3053.56298961 3055.01604485 3075.06692986 3080.64381656 3087.86445820 3092.92040922 3096.94325289 3098.13589298 3103.70784245 3106.55880128 3109.01671277 3111.13214378 3118.49322086 3126.05879164 3162.27641080</array>
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                        <atom elementType="H" id="a37" x3="-0.66253313" y3="-2.31526339" z3="-0.9547661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.79163451" y3="-3.28170964" z3="0.51228554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.91757123" y3="-1.98406224" z3="0.45822795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.63955757" y3="-1.55283725" z3="-0.25504989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="1.50424073" y3="-2.57052331" z3="1.20040019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.23416917" y3="-0.85983018" z3="1.23304924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-0.86830127" y3="-1.0190854" z3="1.75817491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.94261183" y3="-0.10290106" z3="1.65180563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" 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 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" 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 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" 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:5.546,.8916,.6712;6.2207,.6097,-.1594;5.9485,.441,1.5958;5.5991,1.9899,.7844;4.1132,.4382,.4059;3.4597,.732,1.244;4.0678,-.6635,.3279;3.5303,1.0486,-.8672;4.1421,.7519,-1.7408;3.5482,2.1501,-.7804;1.1987,1.2491,-.4242;-1.2992,1.2726,-.1131;-1.3994,2.3061,-.514;-1.284,1.3763,.9905;-2.5395,.4626,-.4891;-2.4184,-.5542,-.0756;-2.5941,.3628,-1.5929;-3.846,1.0603,.0274;-3.96,2.0954,-.354;-3.7872,1.1423,1.1298;-5.0855,.2483,-.3483;-4.9655,-.7842,.0297;-5.146,.1641,-1.4506;-6.3884,.8388,.1874;-6.5491,1.8622,-.199;-7.2648,.229,-.0989;-6.3683,.9027,1.2907;1.4828,2.2084,.2927;-.0373,.5993,-.5778;-.1149,-.0984,-1.4199;2.2311,.6047,-1.1321;.5977,-4.0775,-.9597;1.3001,-3.7158,-1.7331;-.1442,-4.7292,-1.4574;1.177,-4.706,-.257;-.0709,-2.9109,-.2367;-.6625,-2.3153,-.9548;-.7916,-3.2817,.5123;.9176,-1.9841,.4582;1.6396,-1.5528,-.255;1.5042,-2.5705,1.2004;.2342,-.8598,1.233;-.8683,-1.0191,1.7582;.9426,-.1029,1.6518;</scalar>
</formula>
</molecule>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="5.54601125" y3="0.89163177" z3="0.6712238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="6.22073948" y3="0.60968972" z3="-0.15937003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="5.94846837" y3="0.44102383" z3="1.59575811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="5.5990841" y3="1.98987212" z3="0.78438306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="4.11319574" y3="0.43819195" z3="0.40585261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="3.45970163" y3="0.73200673" z3="1.24399877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="4.06780549" y3="-0.66354234" z3="0.32787218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="3.53026543" y3="1.04855977" z3="-0.86718793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="4.14206832" y3="0.75188808" z3="-1.74078922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="3.54817908" y3="2.15010685" z3="-0.78038364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="1.19868488" y3="1.24913139" z3="-0.42420252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a12" x3="-1.29921568" y3="1.27264085" z3="-0.1130802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.39935629" y3="2.30605414" z3="-0.5139987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a14" x3="-1.28401504" y3="1.37630927" z3="0.99051542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.53953065" y3="0.46264148" z3="-0.48905001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.41844021" y3="-0.55419666" z3="-0.07560378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.59406099" y3="0.36281477" z3="-1.59293746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-3.84604052" y3="1.06027262" z3="0.02743787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-3.96003981" y3="2.09538071" z3="-0.35403151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-3.78722966" y3="1.14230122" z3="1.12978591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-5.08554882" y3="0.24833911" z3="-0.34828802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-4.965511" y3="-0.78423568" z3="0.02966086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-5.14595498" y3="0.16407502" z3="-1.4505638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-6.38843753" y3="0.83876683" z3="0.18743692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-6.54909716" y3="1.86219763" z3="-0.19896008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-7.26475237" y3="0.22903188" z3="-0.09890757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a27" x3="-6.36832758" y3="0.90267334" z3="1.29065573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a28" x3="1.48284914" y3="2.20844573" z3="0.29270902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a29" x3="-0.03734642" y3="0.59931212" z3="-0.57776622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.11485934" y3="-0.09842302" z3="-1.41991734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="2.23105031" y3="0.60465483" z3="-1.1320546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.5977212" y3="-4.07752673" z3="-0.95966585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="1.30013131" y3="-3.7158075" z3="-1.73307769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.14416174" y3="-4.72920045" z3="-1.45743848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="1.1770035" y3="-4.70602038" z3="-0.25697288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a36" x3="-0.07090735" y3="-2.91086895" z3="-0.23674303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.66253313" y3="-2.31526339" z3="-0.9547661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.79163451" y3="-3.28170964" z3="0.51228554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.91757123" y3="-1.98406224" z3="0.45822795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.63955757" y3="-1.55283725" z3="-0.25504989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="1.50424073" y3="-2.57052331" z3="1.20040019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.23416917" y3="-0.85983018" z3="1.23304924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a43" x3="-0.86830127" y3="-1.0190854" z3="1.75817491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.94261183" y3="-0.10290106" z3="1.65180563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" 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 a31" order="S"/>
                        <bond atomRefs2="a11 a28" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" 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 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" 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 a33" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a36" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" 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:5.546,.8916,.6712;6.2207,.6097,-.1594;5.9485,.441,1.5958;5.5991,1.9899,.7844;4.1132,.4382,.4059;3.4597,.732,1.244;4.0678,-.6635,.3279;3.5303,1.0486,-.8672;4.1421,.7519,-1.7408;3.5482,2.1501,-.7804;1.1987,1.2491,-.4242;-1.2992,1.2726,-.1131;-1.3994,2.3061,-.514;-1.284,1.3763,.9905;-2.5395,.4626,-.4891;-2.4184,-.5542,-.0756;-2.5941,.3628,-1.5929;-3.846,1.0603,.0274;-3.96,2.0954,-.354;-3.7872,1.1423,1.1298;-5.0855,.2483,-.3483;-4.9655,-.7842,.0297;-5.146,.1641,-1.4506;-6.3884,.8388,.1874;-6.5491,1.8622,-.199;-7.2648,.229,-.0989;-6.3683,.9027,1.2907;1.4828,2.2084,.2927;-.0373,.5993,-.5778;-.1149,-.0984,-1.4199;2.2311,.6047,-1.1321;.5977,-4.0775,-.9597;1.3001,-3.7158,-1.7331;-.1442,-4.7292,-1.4574;1.177,-4.706,-.257;-.0709,-2.9109,-.2367;-.6625,-2.3153,-.9548;-.7916,-3.2817,.5123;.9176,-1.9841,.4582;1.6396,-1.5528,-.255;1.5042,-2.5705,1.2004;.2342,-.8598,1.233;-.8683,-1.0191,1.7582;.9426,-.1029,1.6518;</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">-774.604934527179</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.393009503055</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-774.211925024124</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">0.411375860667</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.415152598943</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-774.189781928236</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="a1 a3" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
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                  <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 a15" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" 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 a35" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a36" 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 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">
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</formula>
</molecule>
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            </module>
         </module>
      </module>
   </module>
</module>
