<?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">0</scalar>
               </parameter>
               <parameter dictRef="cc:multiplicity">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-6.02559189" y3="-0.57943495" z3="1.11171841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.52490182" y3="-1.56109802" z3="1.19267412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.99384305" y3="-0.30370406" z3="0.0438845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.6590271" y3="0.16066133" z3="1.63230716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.62501023" y3="-0.62561783" z3="1.71603678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.13602446" y3="0.35898666" z3="1.59154009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.00344688" y3="-1.34836059" z3="1.15459887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.62616679" y3="-1.00850717" z3="3.19509802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.10295765" y3="-1.99414025" z3="3.3306111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.24466357" y3="-0.28714592" z3="3.76178146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.21990204" y3="-1.05234045" z3="3.79425778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.7072667" y3="-0.08167058" z3="3.67971528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.60837228" y3="-1.7884789" z3="3.23587482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.17431451" y3="-1.46415969" z3="5.23974061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.87731469" y3="-1.5336603" z3="7.41157466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.66049057" y3="-2.57898187" z3="7.12309167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.64597362" y3="-1.6104339" z3="8.20323277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.60859213" y3="-0.88735175" z3="7.96394662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.81655097" y3="0.16607639" z3="8.23257019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.15333942" y3="-0.85513669" z3="7.1634769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.05584579" y3="-1.61845369" z3="9.18596025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.20213132" y3="-2.65693622" z3="8.90110529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.85872352" y3="-1.70019226" z3="9.94214358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.16328145" y3="-0.95101073" z3="9.82792735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.42568627" y3="-1.50776751" z3="10.74547131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.88638655" y3="0.06823227" z3="10.15790774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.39187181" y3="-0.87525482" z3="8.92265072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.25928614" y3="-0.46162551" z3="9.46511276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.67371887" y3="-1.87779565" z3="8.55271173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.21662404" y3="-0.23163944" z3="8.04319268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96592525" y3="-2.42127321" z3="5.61193178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.43785182" y3="-2.04992639" z3="6.53197843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.42284024" y3="-0.79300387" z3="6.20385214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.8330077" y3="0.05862153" z3="5.84412299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.66329033" y3="1.1149512" z3="9.51074409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.13476457" y3="0.23612844" z3="9.04248513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.4567956" y3="1.77041866" z3="9.90899581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.06265134" y3="0.7521222" z3="10.36361351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.78684712" y3="1.86971568" z3="8.51499192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.40960796" y3="2.271335" z3="7.69325033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.33566098" y3="2.74814686" z3="9.01082576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.64611125" y3="1.02983175" z3="7.91565194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.08578778" y3="0.54081856" z3="8.73043725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.95380157" y3="1.6936074" z3="7.37061285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.1921634" y3="-0.01930805" z3="6.96583177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.77475222" y3="-1.05196678" z3="7.42380021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.59297045" y3="0.43606043" z3="6.0303107">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-6.0256,-.5794,1.1117;-6.5249,-1.5611,1.1927;-5.9938,-.3037,.0439;-6.659,.1607,1.6323;-4.625,-.6256,1.716;-4.136,.359,1.5915;-4.0034,-1.3484,1.1546;-4.6262,-1.0085,3.1951;-5.103,-1.9941,3.3306;-5.2447,-.2871,3.7618;-3.2199,-1.0523,3.7943;-2.7073,-.0817,3.6797;-2.6084,-1.7885,3.2359;-3.1743,-1.4642,5.2397;-1.8773,-1.5337,7.4116;-1.6605,-2.579,7.1231;-2.646,-1.6104,8.2032;-.6086,-.8874,7.9639;-.8166,.1661,8.2326;.1533,-.8551,7.1635;-.0558,-1.6185,9.186;.2021,-2.6569,8.9011;-.8587,-1.7002,9.9421;1.1633,-.951,9.8279;1.4257,-1.5078,10.7455;.8864,.0682,10.1579;2.3919,-.8753,8.9227;3.2593,-.4616,9.4651;2.6737,-1.8778,8.5527;2.2166,-.2316,8.0432;-3.9659,-2.4213,5.6119;-4.4379,-2.0499,6.532;-2.4228,-.793,6.2039;-1.833,.0586,5.8441;-5.6633,1.115,9.5107;-6.1348,.2361,9.0425;-6.4568,1.7704,9.909;-5.0627,.7521,10.3636;-4.7868,1.8697,8.515;-5.4096,2.2713,7.6933;-4.3357,2.7481,9.0108;-3.6461,1.0298,7.9157;-3.0858,.5408,8.7304;-2.9538,1.6936,7.3706;-4.1922,-.0193,6.9658;-4.7748,-1.052,7.4238;-4.593,.4361,6.0303;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264019732742</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">0.000946699479 0.000221409270 0.023803091263 0.008421586221</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="135">-0.097735100 0.000069883 0.000097806 0.000130837 0.000154377 0.000282079 0.000360977 0.000861060 0.001111102 0.001211330 0.001301406 0.001721070 0.001927479 0.002972934 0.003032425 0.003824033 0.004471937 0.004805544 0.006153014 0.007621243 0.008357258 0.010974880 0.012616403 0.016002696 0.016422991 0.018320811 0.019874535 0.024616698 0.025771216 0.027965295 0.029776191 0.032353723 0.033232171 0.034517564 0.035860213 0.038881585 0.040818359 0.042592466 0.043910667 0.046984583 0.047950475 0.051740999 0.052983011 0.053217026 0.053990980 0.055843991 0.056908819 0.060988087 0.063347382 0.064833628 0.067599637 0.071454412 0.072568284 0.073841555 0.077049991 0.077925342 0.079180965 0.080161000 0.080703484 0.083996297 0.090080853 0.095919886 0.099324430 0.102444448 0.107228712 0.111853521 0.112432053 0.112798804 0.113294825 0.127113688 0.130424390 0.133919857 0.137188544 0.139120058 0.143667106 0.147585441 0.150180465 0.156555634 0.158143166 0.161407373 0.162515788 0.172414159 0.176114730 0.179907787 0.195897032 0.203645064 0.207696064 0.220821271 0.229535576 0.233812683 0.254553858 0.268208556 0.281099965 0.300156697 0.348006221 0.382328276 0.402193978 0.433913379 0.485313286 0.514919745 0.540841997 0.584834033 0.606300045 0.622809454 0.629094487 0.708937028 0.739371402 0.758778260 0.758866347 0.767848994 0.772919467 0.780905748 0.787963302 0.789050263 0.796415136 0.798197068 0.801853312 0.821197971 0.833152844 0.834419172 0.841363763 0.844719945 0.857396158 0.877630143 0.879591661 0.898532057 0.902847209 0.908339152 0.919665486 0.926413572 0.929897877 0.935211851 1.059380970 1.116413925 1.285578790</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="-6.04049637" y3="-0.58104863" z3="1.11921956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.54094155" y3="-1.56159533" z3="1.20686817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.01375359" y3="-0.31005709" z3="0.04997747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.67028269" y3="0.16231837" z3="1.63962154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.63666949" y3="-0.62679575" z3="1.7162249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.14685363" y3="0.35648771" z3="1.58459049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.01958823" y3="-1.35295823" z3="1.15426451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.62917307" y3="-1.00360454" z3="3.19691559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.10821127" y3="-1.9871407" z3="3.33971948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.24205341" y3="-0.27798496" z3="3.76446817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.21883741" y3="-1.05037018" z3="3.78705926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.7054417" y3="-0.08036953" z3="3.6697754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.6131447" y3="-1.78704747" z3="3.22309886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.16648793" y3="-1.46514129" z3="5.23259326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.86547658" y3="-1.53411863" z3="7.40476877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.64855481" y3="-2.58108979" z3="7.12215979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.63857273" y3="-1.60728837" z3="8.1923323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.5986757" y3="-0.888289" z3="7.96422562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.80624021" y3="0.16641403" z3="8.22835989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.1692785" y3="-0.85988921" z3="7.16925769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.05391825" y3="-1.61624946" z3="9.19238705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.20348944" y3="-2.65639715" z3="8.91301224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.86063159" y3="-1.69359389" z3="9.94501661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.16379508" y3="-0.94992975" z3="9.83902824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.42094653" y3="-1.50596182" z3="10.75859428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.88770296" y3="0.07030499" z3="10.16663793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.39708936" y3="-0.87772509" z3="8.93973892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.26328134" y3="-0.46715966" z3="9.48655899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.67761848" y3="-1.88095124" z3="8.57064588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.22815534" y3="-0.2330709" z3="8.05980941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.9612537" y3="-2.41695289" z3="5.60787436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.444365" y3="-2.03012202" z3="6.52590914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.40576867" y3="-0.79733186" z3="6.19247077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.80920461" y3="0.04806729" z3="5.82831004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.66757253" y3="1.10872478" z3="9.50686724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.14570162" y3="0.23617573" z3="9.03349682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.4565226" y3="1.76535545" z3="9.91257127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.0669024" y3="0.73615899" z3="10.35557941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.78999926" y3="1.86751477" z3="8.5148268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.41313453" y3="2.27831464" z3="7.69785238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.33523026" y3="2.7403456" z3="9.01732411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.65010713" y3="1.0307404" z3="7.90786626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.09008339" y3="0.53566747" z3="8.71912644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.95835533" y3="1.69760503" z3="7.36639457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.19109668" y3="-0.01298485" z3="6.95225537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.77420462" y3="-1.04719215" z3="7.40650251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.58533382" y3="0.43955347" z3="6.01319408">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-6.0405,-.581,1.1192;-6.5409,-1.5616,1.2069;-6.0138,-.3101,.05;-6.6703,.1623,1.6396;-4.6367,-.6268,1.7162;-4.1469,.3565,1.5846;-4.0196,-1.353,1.1543;-4.6292,-1.0036,3.1969;-5.1082,-1.9871,3.3397;-5.2421,-.278,3.7645;-3.2188,-1.0504,3.7871;-2.7054,-.0804,3.6698;-2.6131,-1.787,3.2231;-3.1665,-1.4651,5.2326;-1.8655,-1.5341,7.4048;-1.6486,-2.5811,7.1222;-2.6386,-1.6073,8.1923;-.5987,-.8883,7.9642;-.8062,.1664,8.2284;.1693,-.8599,7.1693;-.0539,-1.6162,9.1924;.2035,-2.6564,8.913;-.8606,-1.6936,9.945;1.1638,-.9499,9.839;1.4209,-1.506,10.7586;.8877,.0703,10.1666;2.3971,-.8777,8.9397;3.2633,-.4672,9.4866;2.6776,-1.881,8.5706;2.2282,-.2331,8.0598;-3.9613,-2.417,5.6079;-4.4444,-2.0301,6.5259;-2.4058,-.7973,6.1925;-1.8092,.0481,5.8283;-5.6676,1.1087,9.5069;-6.1457,.2362,9.0335;-6.4565,1.7654,9.9126;-5.0669,.7362,10.3556;-4.79,1.8675,8.5148;-5.4131,2.2783,7.6979;-4.3352,2.7403,9.0173;-3.6501,1.0307,7.9079;-3.0901,.5357,8.7191;-2.9584,1.6976,7.3664;-4.1911,-.013,6.9523;-4.7742,-1.0472,7.4065;-4.5853,.4396,6.0132;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264088907920</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">0.000494873719 0.000096453321 0.027108324820 0.008425967499</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="135">-0.097707924 0.000072578 0.000096764 0.000137705 0.000154096 0.000304268 0.000373220 0.000852453 0.001102441 0.001211519 0.001301075 0.001722848 0.001926344 0.002971670 0.003032966 0.003811809 0.004482637 0.004791428 0.006173555 0.007638872 0.008360037 0.010956507 0.012624695 0.016001758 0.016412057 0.018340256 0.019877667 0.024616722 0.025767296 0.027965542 0.029776026 0.032351010 0.033232077 0.034519333 0.035854825 0.038882076 0.040818599 0.042592367 0.043913881 0.046984597 0.047950434 0.051741001 0.052982758 0.053216852 0.053989681 0.055843061 0.056908825 0.060987752 0.063347926 0.064834012 0.067599912 0.071454431 0.072568016 0.073841624 0.077050304 0.077925444 0.079181038 0.080161079 0.080703478 0.083996174 0.090080266 0.095919812 0.099324251 0.102444314 0.107228790 0.111853496 0.112431763 0.112798661 0.113294711 0.127112478 0.130424273 0.133919888 0.137188616 0.139120350 0.143666909 0.147585536 0.150180395 0.156555543 0.158143287 0.161406061 0.162516094 0.172414039 0.176114956 0.179907247 0.195897155 0.203644645 0.207696097 0.220821017 0.229534366 0.233812205 0.254552933 0.268208389 0.281100313 0.300157484 0.348005966 0.382331486 0.402193978 0.433914889 0.485313169 0.514919713 0.540841981 0.584833987 0.606300033 0.622809776 0.629094322 0.708937050 0.739371678 0.758778229 0.758866336 0.767849003 0.772919446 0.780905754 0.787963322 0.789051751 0.796415061 0.798197010 0.801853330 0.821198003 0.833153416 0.834419274 0.841363765 0.844719982 0.857396250 0.877630215 0.879591665 0.898532121 0.902847303 0.908339115 0.919665723 0.926413683 0.929897915 0.935212203 1.059385671 1.116415500 1.285580498</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="-6.05738962" y3="-0.57747778" z3="1.13217357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.56035738" y3="-1.5561409" z3="1.22668405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.03867086" y3="-0.30951044" z3="0.06196126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.68049174" y3="0.16932595" z3="1.65579897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.64878309" y3="-0.62628357" z3="1.71789927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.15690184" y3="0.3551546" z3="1.58024095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.03853777" y3="-1.35569452" z3="1.15262317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.63135079" y3="-1.00007947" z3="3.19925765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.11243846" y3="-1.98180816" z3="3.34737504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.2382069" y3="-0.27143647" z3="3.76947742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.21734365" y3="-1.05050402" z3="3.78057137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.70234317" y3="-0.08162728" z3="3.66108521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.61703703" y3="-1.78846143" z3="3.21258264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.15899493" y3="-1.46690833" z3="5.22565603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.85714956" y3="-1.53504726" z3="7.39684278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.63757251" y3="-2.58143689" z3="7.11445957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.63248002" y3="-1.61001375" z3="8.18198876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.59339217" y3="-0.88752339" z3="7.96125259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.80204775" y3="0.16802453" z3="8.22102267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.17928743" y3="-0.86182553" z3="7.17076904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.05697194" y3="-1.61217844" z3="9.19516341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.20172812" y3="-2.65328888" z3="8.9205906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.86904533" y3="-1.68694502" z3="9.94232667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15640413" y3="-0.9449715" z3="9.84902614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.40508857" y3="-1.49774327" z3="10.77297077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.87904345" y3="0.07695134" z3="10.17036479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.39739826" y3="-0.87821403" z3="8.95985122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.25939429" y3="-0.46622012" z3="9.51226015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.67996124" y3="-1.88343207" z3="8.5977542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.23668555" y3="-0.23736418" z3="8.07554047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.95181881" y3="-2.41950978" z3="5.60247159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.43765713" y3="-2.03019031" z3="6.51999895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.39612086" y3="-0.79932041" z3="6.18357852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.79928239" y3="0.04552503" z3="5.81834364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.66551881" y3="1.10104948" z3="9.49620328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.1455232" y3="0.2331025" z3="9.01637008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.45304519" y3="1.75714731" z3="9.90539631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.06698439" y3="0.72083813" z3="10.3430179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.78468356" y3="1.86428291" z3="8.51040733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.40535802" y3="2.27984503" z3="7.69410453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.3303473" y3="2.73398458" z3="9.01855297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.64383226" y3="1.02993029" z3="7.90182615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.08428316" y3="0.53292207" z3="8.71214336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.95190235" y3="1.69866718" z3="7.36277024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.18418186" y3="-0.01171985" z3="6.94357294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.76829402" y3="-1.04600897" z3="7.39676334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.57613525" y3="0.44147238" z3="6.00426026">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-6.0574,-.5775,1.1322;-6.5604,-1.5561,1.2267;-6.0387,-.3095,.062;-6.6805,.1693,1.6558;-4.6488,-.6263,1.7179;-4.1569,.3552,1.5802;-4.0385,-1.3557,1.1526;-4.6314,-1.0001,3.1993;-5.1124,-1.9818,3.3474;-5.2382,-.2714,3.7695;-3.2173,-1.0505,3.7806;-2.7023,-.0816,3.6611;-2.617,-1.7885,3.2126;-3.159,-1.4669,5.2257;-1.8571,-1.535,7.3968;-1.6376,-2.5814,7.1145;-2.6325,-1.61,8.182;-.5934,-.8875,7.9613;-.802,.168,8.221;.1793,-.8618,7.1708;-.057,-1.6122,9.1952;.2017,-2.6533,8.9206;-.869,-1.6869,9.9423;1.1564,-.945,9.849;1.4051,-1.4977,10.773;.879,.077,10.1704;2.3974,-.8782,8.9599;3.2594,-.4662,9.5123;2.68,-1.8834,8.5978;2.2367,-.2374,8.0755;-3.9518,-2.4195,5.6025;-4.4377,-2.0302,6.52;-2.3961,-.7993,6.1836;-1.7993,.0455,5.8183;-5.6655,1.101,9.4962;-6.1455,.2331,9.0164;-6.453,1.7571,9.9054;-5.067,.7208,10.343;-4.7847,1.8643,8.5104;-5.4054,2.2798,7.6941;-4.3303,2.734,9.0186;-3.6438,1.0299,7.9018;-3.0843,.5329,8.7121;-2.9519,1.6987,7.3628;-4.1842,-.0117,6.9436;-4.7683,-1.046,7.3968;-4.5761,.4415,6.0043;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264101349352</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">0.000373166656 0.000069736820 0.026653363832 0.008418941113</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="135">-0.097714148 0.000066491 0.000097023 0.000130299 0.000152651 0.000305660 0.000367131 0.000853662 0.001105737 0.001211420 0.001301401 0.001722847 0.001927921 0.002972588 0.003035194 0.003814031 0.004482466 0.004792181 0.006173830 0.007637792 0.008361002 0.010955964 0.012624736 0.016001751 0.016411642 0.018343314 0.019877805 0.024617354 0.025767168 0.027965940 0.029776078 0.032351173 0.033232064 0.034520072 0.035854975 0.038882501 0.040818905 0.042592501 0.043915825 0.046984579 0.047950522 0.051741019 0.052982935 0.053216803 0.053990137 0.055842920 0.056908789 0.060987888 0.063347930 0.064834475 0.067599424 0.071455040 0.072568240 0.073841600 0.077050255 0.077925468 0.079180948 0.080161092 0.080703596 0.083997398 0.090082231 0.095919881 0.099324307 0.102444637 0.107228970 0.111853488 0.112431736 0.112798555 0.113294767 0.127113704 0.130424449 0.133919920 0.137188531 0.139120470 0.143667174 0.147585528 0.150180340 0.156555837 0.158143258 0.161407661 0.162516200 0.172413965 0.176114948 0.179907339 0.195897177 0.203645843 0.207696156 0.220823154 0.229533896 0.233811789 0.254553004 0.268208667 0.281100302 0.300162222 0.348007918 0.382338232 0.402198838 0.433923288 0.485313238 0.514919719 0.540842699 0.584833999 0.606300069 0.622810291 0.629094920 0.708937705 0.739372709 0.758778240 0.758866339 0.767849142 0.772919690 0.780905758 0.787963300 0.789052061 0.796415211 0.798196992 0.801853366 0.821198036 0.833153657 0.834419521 0.841363777 0.844719820 0.857397062 0.877630220 0.879591844 0.898532034 0.902848343 0.908339143 0.919665750 0.926414113 0.929897892 0.935213020 1.059395528 1.116417679 1.285580397</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="-6.07275574" y3="-0.56828144" z3="1.14493742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.58000887" y3="-1.54425483" z3="1.24404383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.06079689" y3="-0.30125194" z3="0.07443377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.68808989" y3="0.18212257" z3="1.67268111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.66003877" y3="-0.62391903" z3="1.72017197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.16425679" y3="0.35494445" z3="1.57840768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.0576617" y3="-1.35678298" z3="1.15088152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.63404681" y3="-0.99705632" z3="3.20148968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.11862904" y3="-1.97648628" z3="3.35323932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.23384969" y3="-0.26534748" z3="3.77530229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.21655556" y3="-1.05396876" z3="3.7740491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.69797158" y3="-0.08732292" z3="3.65200033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.62324062" y3="-1.79463788" z3="3.20225771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.15284129" y3="-1.47136196" z3="5.21868756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.84900729" y3="-1.53919871" z3="7.38871239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.62455404" y3="-2.58436512" z3="7.10543064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.62650977" y3="-1.61839277" z3="8.17133448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.58959368" y3="-0.88796049" z3="7.95873168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.80125014" y3="0.16799539" z3="8.21422652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.18808321" y3="-0.863425" z3="7.17311062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.06038255" y3="-1.60817456" z3="9.19839771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.2013986" y3="-2.64985151" z3="8.92890648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.87749102" y3="-1.68155893" z3="9.94017877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.14753427" y3="-0.93741248" z3="9.85867888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.38946671" y3="-1.48597782" z3="10.78690308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.86705302" y3="0.0857174" z3="10.17347738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.39524036" y3="-0.8737835" z3="8.97881012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.25236581" y3="-0.45758641" z3="9.53566397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.68195725" y3="-1.88061104" z3="8.62440756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24040363" y3="-0.23803599" z3="8.08978751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.94459716" y3="-2.42429166" z3="5.59724335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.43059932" y3="-2.03346525" z3="6.51449373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.38809725" y3="-0.80390492" z3="6.1753019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.79211301" y3="0.04137267" z3="5.8097949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.66121493" y3="1.09706874" z3="9.486538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.14326982" y3="0.23143069" z3="9.0047725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.44741382" y3="1.75446948" z3="9.89611179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.06469858" y3="0.71357927" z3="10.33316297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.77717421" y3="1.85984634" z3="8.50334476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.3956258" y3="2.27764623" z3="7.68652897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.32220268" y3="2.72798902" z3="9.01350765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.63645719" y3="1.02447338" z3="7.89588059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.0785696" y3="0.52656224" z3="8.7067619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.9432075" y3="1.69270308" z3="7.35795056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.17674657" y3="-0.01633438" z3="6.93701386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.76077722" y3="-1.05089226" z3="7.38965461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.56869047" y3="0.43731099" z3="5.99794872">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-6.0728,-.5683,1.1449;-6.58,-1.5443,1.244;-6.0608,-.3013,.0744;-6.6881,.1821,1.6727;-4.66,-.6239,1.7202;-4.1643,.3549,1.5784;-4.0577,-1.3568,1.1509;-4.634,-.9971,3.2015;-5.1186,-1.9765,3.3532;-5.2338,-.2653,3.7753;-3.2166,-1.054,3.774;-2.698,-.0873,3.652;-2.6232,-1.7946,3.2023;-3.1528,-1.4714,5.2187;-1.849,-1.5392,7.3887;-1.6246,-2.5844,7.1054;-2.6265,-1.6184,8.1713;-.5896,-.888,7.9587;-.8013,.168,8.2142;.1881,-.8634,7.1731;-.0604,-1.6082,9.1984;.2014,-2.6499,8.9289;-.8775,-1.6816,9.9402;1.1475,-.9374,9.8587;1.3895,-1.486,10.7869;.8671,.0857,10.1735;2.3952,-.8738,8.9788;3.2524,-.4576,9.5357;2.682,-1.8806,8.6244;2.2404,-.238,8.0898;-3.9446,-2.4243,5.5972;-4.4306,-2.0335,6.5145;-2.3881,-.8039,6.1753;-1.7921,.0414,5.8098;-5.6612,1.0971,9.4865;-6.1433,.2314,9.0048;-6.4474,1.7545,9.8961;-5.0647,.7136,10.3332;-4.7772,1.8598,8.5033;-5.3956,2.2776,7.6865;-4.3222,2.728,9.0135;-3.6365,1.0245,7.8959;-3.0786,.5266,8.7068;-2.9432,1.6927,7.358;-4.1767,-.0163,6.937;-4.7608,-1.0509,7.3897;-4.5687,.4373,5.9979;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264108126508</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">0.000147515815 0.000035839865 0.020737397432 0.008440646299</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003050520383 0.002033680256</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.097713140 0.000065067 0.000097865 0.000126375 0.000157619 0.000302882 0.000362936 0.000853027 0.001105742 0.001211347 0.001301397 0.001722874 0.001927821 0.002972711 0.003034925 0.003814404 0.004482470 0.004792818 0.006174126 0.007637985 0.008361504 0.010956616 0.012624958 0.016001763 0.016412181 0.018343613 0.019877660 0.024617199 0.025767388 0.027965947 0.029776052 0.032351123 0.033232029 0.034520185 0.035855060 0.038882644 0.040818960 0.042592457 0.043916158 0.046984514 0.047950567 0.051740830 0.052982793 0.053216775 0.053990342 0.055842911 0.056908709 0.060987976 0.063348212 0.064834546 0.067598981 0.071454916 0.072568139 0.073841644 0.077050351 0.077925448 0.079180759 0.080160977 0.080703524 0.083997076 0.090082960 0.095919877 0.099324300 0.102444793 0.107228940 0.111853463 0.112431684 0.112798530 0.113294772 0.127113853 0.130424416 0.133919861 0.137188550 0.139120457 0.143667144 0.147585536 0.150180519 0.156555811 0.158143542 0.161407684 0.162516142 0.172413833 0.176115039 0.179907301 0.195897234 0.203645643 0.207696376 0.220821403 0.229533359 0.233811359 0.254552049 0.268209261 0.281100659 0.300162351 0.348008122 0.382337945 0.402199008 0.433923486 0.485313171 0.514919703 0.540842589 0.584834021 0.606300065 0.622810273 0.629094930 0.708937764 0.739372662 0.758778181 0.758866363 0.767849126 0.772919682 0.780905757 0.787963284 0.789052035 0.796415181 0.798196955 0.801853359 0.821198017 0.833153641 0.834419508 0.841363792 0.844719605 0.857397091 0.877630199 0.879591723 0.898531893 0.902848307 0.908339142 0.919665625 0.926414032 0.929897866 0.935213052 1.059395767 1.116417546 1.285580353</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="-6.08630737" y3="-0.5552624" z3="1.15936229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.60058988" y3="-1.52711644" z3="1.26339516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.08028382" y3="-0.28953266" z3="0.08848467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.69172692" y3="0.20063648" z3="1.69088916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.6697382" y3="-0.62146042" z3="1.72411146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.16739567" y3="0.35346981" z3="1.5779842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.07727306" y3="-1.35949762" z3="1.15098918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.63604515" y3="-0.99372554" z3="3.20546352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.12647585" y3="-1.96967196" z3="3.36119296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.22677376" y3="-0.25731891" z3="3.78282337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.21513742" y3="-1.06036205" z3="3.76899876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.63077495" y3="-1.80544303" z3="3.19370934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.146937" y3="-1.47834298" z3="5.21328943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="H" id="a17" x3="-2.6211721" y3="-1.62732174" z3="8.16336425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.58663487" y3="-0.88891889" z3="7.95678821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.06209953" y3="-1.60520819" z3="9.20068032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.20369724" y3="-2.64680428" z3="8.93491669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.14031176" y3="-0.93000418" z3="9.86644448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.37754163" y3="-1.47537297" z3="10.7976885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.85574939" y3="0.09339336" z3="10.17659041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.39338389" y3="-0.8662367" z3="8.99439358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.24596738" y3="-0.4462179" z3="9.55535728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.68464783" y3="-1.8735108" z3="8.64514496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24277239" y3="-0.23375149" z3="8.10239727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.93702328" y3="-2.43204162" z3="5.59311109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.42422388" y3="-2.0398553" z3="6.50978683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.38192467" y3="-0.80983095" z3="6.1690016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.78648239" y3="0.03550777" z3="5.80271306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.66030454" y3="1.0944294" z3="9.47374553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.14368726" y3="0.23123383" z3="8.98881384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.44557225" y3="1.75393282" z3="9.88173269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.06803819" y3="0.70729197" z3="10.32177617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.77023584" y3="1.85578614" z3="8.49479536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.38435875" y3="2.27643892" z3="7.67609755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.31453356" y3="2.72199007" z3="9.00770383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.62968616" y3="1.01783524" z3="7.89063022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.07505945" y3="0.51889813" z3="8.70312761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.93368143" y3="1.68459041" z3="7.35441092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.16959672" y3="-0.0223951" z3="6.93085473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.75463981" y3="-1.05665388" z3="7.38327693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.56132107" y3="0.4319591" z3="5.99203337">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-6.0863,-.5553,1.1594;-6.6006,-1.5271,1.2634;-6.0803,-.2895,.0885;-6.6917,.2006,1.6909;-4.6697,-.6215,1.7241;-4.1674,.3535,1.578;-4.0773,-1.3595,1.151;-4.636,-.9937,3.2055;-5.1265,-1.9697,3.3612;-5.2268,-.2573,3.7828;-3.2151,-1.0604,3.769;-2.6908,-.0972,3.6439;-2.6308,-1.8054,3.1937;-3.1469,-1.4783,5.2133;-1.8421,-1.5443,7.3827;-1.6128,-2.5883,7.0989;-2.6212,-1.6273,8.1634;-.5866,-.8889,7.9568;-.8016,.1671,8.209;.1946,-.8645,7.1747;-.0621,-1.6052,9.2007;.2037,-2.6468,8.9349;-.8831,-1.6791,9.9381;1.1403,-.93,9.8664;1.3775,-1.4754,10.7977;.8557,.0934,10.1766;2.3934,-.8662,8.9944;3.246,-.4462,9.5554;2.6846,-1.8735,8.6451;2.2428,-.2338,8.1024;-3.937,-2.432,5.5931;-4.4242,-2.0399,6.5098;-2.3819,-.8098,6.169;-1.7865,.0355,5.8027;-5.6603,1.0944,9.4737;-6.1437,.2312,8.9888;-6.4456,1.7539,9.8817;-5.068,.7073,10.3218;-4.7702,1.8558,8.4948;-5.3844,2.2764,7.6761;-4.3145,2.722,9.0077;-3.6297,1.0178,7.8906;-3.0751,.5189,8.7031;-2.9337,1.6846,7.3544;-4.1696,-.0224,6.9309;-4.7546,-1.0567,7.3833;-4.5613,.432,5.992;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264111316663</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">0.000237474224 0.000045286344 0.012371610200 0.004569220319</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001894942503 0.001263295002</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.097714412 0.000079356 0.000095874 0.000118605 0.000156665 0.000306319 0.000363401 0.000853658 0.001105769 0.001211406 0.001301500 0.001722875 0.001927804 0.002972735 0.003034891 0.003814421 0.004482479 0.004792835 0.006173948 0.007638130 0.008361267 0.010956987 0.012625107 0.016001757 0.016413020 0.018343766 0.019877432 0.024617117 0.025767547 0.027965956 0.029776044 0.032351137 0.033231978 0.034520192 0.035855246 0.038882711 0.040818909 0.042592453 0.043916176 0.046984455 0.047950562 0.051740645 0.052982665 0.053216752 0.053990299 0.055843167 0.056908576 0.060987909 0.063347798 0.064834456 0.067598638 0.071454872 0.072568040 0.073841636 0.077050281 0.077925428 0.079180584 0.080160866 0.080703558 0.083996895 0.090083246 0.095919892 0.099324275 0.102444860 0.107229077 0.111853387 0.112431527 0.112798517 0.113294787 0.127114323 0.130424437 0.133919826 0.137188518 0.139120477 0.143667134 0.147585611 0.150180587 0.156555922 0.158143316 0.161407795 0.162516095 0.172413690 0.176115175 0.179907297 0.195897205 0.203645483 0.207696376 0.220821750 0.229533114 0.233811442 0.254551639 0.268209261 0.281100672 0.300162681 0.348008351 0.382337920 0.402199061 0.433923477 0.485313081 0.514919680 0.540842571 0.584834277 0.606300059 0.622810454 0.629095151 0.708937991 0.739372662 0.758778102 0.758866528 0.767849139 0.772919697 0.780905805 0.787963270 0.789052032 0.796415174 0.798196907 0.801853355 0.821198279 0.833153696 0.834419443 0.841363801 0.844719490 0.857397247 0.877630248 0.879591758 0.898533015 0.902848574 0.908339140 0.919665516 0.926413996 0.929897884 0.935213138 1.059395678 1.116418053 1.285580344</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>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.60895986" y3="-1.51855811" z3="1.27025546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.09039148" y3="-0.27896312" z3="0.09688152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.69536433" y3="0.20797747" z3="1.70237268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.67514121" y3="-0.61810674" z3="1.72691591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.17151661" y3="0.35607291" z3="1.58144922">
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                        </atom>
                        <atom elementType="H" id="a7" x3="-4.08606137" y3="-1.35581234" z3="1.15026287">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-4.63735725" y3="-0.99396338" z3="3.20719585">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-5.12873418" y3="-1.96936361" z3="3.36232053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.22519767" y3="-0.25802236" z3="3.78773579">
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                        </atom>
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                        </atom>
                        <atom elementType="C" id="a18" x3="-0.58494794" y3="-0.8903352" z3="7.95559456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="C" id="a21" x3="-0.06317141" y3="-1.60377967" z3="9.20234449">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.13599107" y3="-0.92552006" z3="9.87078329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.37069777" y3="-1.46850243" z3="10.8040896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.84889122" y3="0.09818325" z3="10.17764312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.39202731" y3="-0.86193482" z3="9.00299653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.24186713" y3="-0.43895041" z3="9.56585465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="2.24349919" y3="-0.23208651" z3="8.10875597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.93397286" y3="-2.43651341" z3="5.59122051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.42123491" y3="-2.04340637" z3="6.50779828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.37812771" y3="-0.81429747" z3="6.16535787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.65842416" y3="1.09425491" z3="9.46752416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.14176316" y3="0.23100693" z3="8.98281421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.44378283" y3="1.7547725" z3="9.87369643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.06773912" y3="0.70756194" z3="10.3167481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.76633948" y3="1.85379882" z3="8.48911588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.37893729" y3="2.27438777" z3="7.66933182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.31042696" y3="2.71990057" z3="9.00185748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.62596436" y3="1.01410274" z3="7.88701992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.07289254" y3="0.51508733" z3="8.70050791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.16610208" y3="-0.02616355" z3="6.92750863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.75125776" y3="-1.06024147" z3="7.38019746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.55770645" y3="0.42796179" z3="5.98858288">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-6.0933,-.5476,1.167;-6.609,-1.5186,1.2703;-6.0904,-.279,.0969;-6.6954,.208,1.7024;-4.6751,-.6181,1.7269;-4.1715,.3561,1.5814;-4.0861,-1.3558,1.1503;-4.6374,-.994,3.2072;-5.1287,-1.9694,3.3623;-5.2252,-.258,3.7877;-3.2151,-1.0641,3.7665;-2.6892,-.102,3.6404;-2.6341,-1.8101,3.1893;-3.1443,-1.4828,5.2105;-1.8383,-1.5479,7.3795;-1.6066,-2.5914,7.0957;-2.6183,-1.6327,8.159;-.5849,-.8903,7.9556;-.8016,.1659,8.2054;.1984,-.8665,7.1756;-.0632,-1.6038,9.2023;.205,-2.6455,8.9393;-.8864,-1.6776,9.9373;1.136,-.9255,9.8708;1.3707,-1.4685,10.8041;.8489,.0982,10.1776;2.392,-.8619,9.003;3.2419,-.439,9.5659;2.6863,-1.8697,8.6575;2.2435,-.2321,8.1088;-3.934,-2.4365,5.5912;-4.4212,-2.0434,6.5078;-2.3781,-.8143,6.1654;-1.783,.031,5.7986;-5.6584,1.0943,9.4675;-6.1418,.231,8.9828;-6.4438,1.7548,9.8737;-5.0677,.7076,10.3167;-4.7663,1.8538,8.4891;-5.3789,2.2744,7.6693;-4.3104,2.7199,9.0019;-3.626,1.0141,7.887;-3.0729,.5151,8.7005;-2.9286,1.6797,7.3511;-4.1661,-.0262,6.9275;-4.7513,-1.0602,7.3802;-4.5577,.428,5.9886;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264111746772</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">0.000107488774 0.000025164152 0.027291804542 0.006613652524</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.004186483716 0.002790989144</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.097714156 0.000008447 0.000106615 0.000154159 0.000184615 0.000318356 0.000363378 0.000854623 0.001105912 0.001211382 0.001301489 0.001723000 0.001927944 0.002972723 0.003034917 0.003814415 0.004482685 0.004792843 0.006173878 0.007638477 0.008360997 0.010956987 0.012625252 0.016001759 0.016412809 0.018343993 0.019877240 0.024617076 0.025767973 0.027965933 0.029776064 0.032351093 0.033231917 0.034520172 0.035855240 0.038882836 0.040818913 0.042592463 0.043916228 0.046984425 0.047950575 0.051740187 0.052982520 0.053216741 0.053990295 0.055843227 0.056908475 0.060987809 0.063347551 0.064834403 0.067598450 0.071454955 0.072568016 0.073842244 0.077050471 0.077925450 0.079181179 0.080161826 0.080703768 0.083997168 0.090083658 0.095919891 0.099324265 0.102444926 0.107229055 0.111853343 0.112431444 0.112798542 0.113294843 0.127114751 0.130424703 0.133919789 0.137188559 0.139120546 0.143667101 0.147585871 0.150180577 0.156555910 0.158143831 0.161408059 0.162515914 0.172413581 0.176115208 0.179907317 0.195897363 0.203645380 0.207698165 0.220826541 0.229540518 0.233818455 0.254551413 0.268210264 0.281100603 0.300163291 0.348010560 0.382337890 0.402199999 0.433923608 0.485313169 0.514919795 0.540842533 0.584836293 0.606300081 0.622810437 0.629095223 0.708938135 0.739372727 0.758778096 0.758866570 0.767849129 0.772919732 0.780905916 0.787964753 0.789052818 0.796415262 0.798197670 0.801853652 0.821199425 0.833153695 0.834419978 0.841363893 0.844719715 0.857398505 0.877631452 0.879591846 0.898535319 0.902849563 0.908339902 0.919665613 0.926414098 0.929900273 0.935213761 1.059397226 1.116418051 1.285581373</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="-6.09590272" y3="-0.53464" z3="1.17367683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.62689194" y3="-1.49704054" z3="1.28743928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.09362585" y3="-0.27520429" z3="0.10119908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.68361003" y3="0.23526927" z3="1.7059695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.67586236" y3="-0.62245528" z3="1.72729117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.15768946" y3="0.34341872" z3="1.57267637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.1005587" y3="-1.37359124" z3="1.15288609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.63738022" y3="-0.98822289" z3="3.21012988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.14056451" y3="-1.95682038" z3="3.37376953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.2139082" y3="-0.24050704" z3="3.78789152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.2135043" y3="-1.0719533" z3="3.76466026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.67769847" y3="-0.11569144" z3="3.63431347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.64292875" y3="-1.82625598" z3="3.18726047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.14261135" y3="-1.48836331" z3="5.20924162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.83630714" y3="-1.55121068" z3="7.3780564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.6024733" y3="-2.59428757" z3="7.09455417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.61662756" y3="-1.63728463" z3="8.15708341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.58457871" y3="-0.89118692" z3="7.95488228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.80321928" y3="0.16465493" z3="8.20430348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.19915608" y3="-0.86599244" z3="7.17547617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.06235853" y3="-1.60339342" z3="9.20198856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.2094357" y3="-2.64409049" z3="8.93895547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.88632176" y3="-1.68004529" z3="9.93567182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.13363426" y3="-0.92147164" z3="9.87236102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.36923418" y3="-1.46450372" z3="10.8052313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.84259589" y3="0.1008058" z3="10.17995993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.3902794" y3="-0.85231112" z3="9.00613684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.23797808" y3="-0.42692309" z3="9.57036293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.68838167" y3="-1.85848185" z3="8.6597753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24051588" y3="-0.22196302" z3="8.11264922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.93223843" y3="-2.44177162" z3="5.59078798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.41979899" y3="-2.04780839" z3="6.50698007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.37682185" y3="-0.81867843" z3="6.16350051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.78176297" y3="0.02631926" z3="5.79581968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.66007002" y3="1.09177079" z3="9.46266433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.14411721" y3="0.22971826" z3="8.97630379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.44497262" y3="1.75340479" z3="9.86796644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.07158342" y3="0.70319349" z3="10.31269239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.76487827" y3="1.85064676" z3="8.48648703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.37524199" y3="2.27271839" z3="7.6657014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.30862735" y3="2.71577957" z3="9.00071833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.62454961" y3="1.00968011" z3="7.88608891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.07311202" y3="0.51020936" z3="8.70041251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.92583822" y3="1.67450848" z3="7.35102789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.16453108" y3="-0.03030304" z3="6.92617599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.74989005" y3="-1.06437555" z3="7.37876036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.55603794" y3="0.42406792" z3="5.98741087">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-6.0959,-.5346,1.1737;-6.6269,-1.497,1.2874;-6.0936,-.2752,.1012;-6.6836,.2353,1.706;-4.6759,-.6225,1.7273;-4.1577,.3434,1.5727;-4.1006,-1.3736,1.1529;-4.6374,-.9882,3.2101;-5.1406,-1.9568,3.3738;-5.2139,-.2405,3.7879;-3.2135,-1.072,3.7647;-2.6777,-.1157,3.6343;-2.6429,-1.8263,3.1873;-3.1426,-1.4884,5.2092;-1.8363,-1.5512,7.3781;-1.6025,-2.5943,7.0946;-2.6166,-1.6373,8.1571;-.5846,-.8912,7.9549;-.8032,.1647,8.2043;.1992,-.866,7.1755;-.0624,-1.6034,9.202;.2094,-2.6441,8.939;-.8863,-1.68,9.9357;1.1336,-.9215,9.8724;1.3692,-1.4645,10.8052;.8426,.1008,10.18;2.3903,-.8523,9.0061;3.238,-.4269,9.5704;2.6884,-1.8585,8.6598;2.2405,-.222,8.1126;-3.9322,-2.4418,5.5908;-4.4198,-2.0478,6.507;-2.3768,-.8187,6.1635;-1.7818,.0263,5.7958;-5.6601,1.0918,9.4627;-6.1441,.2297,8.9763;-6.445,1.7534,9.868;-5.0716,.7032,10.3127;-4.7649,1.8506,8.4865;-5.3752,2.2727,7.6657;-4.3086,2.7158,9.0007;-3.6245,1.0097,7.8861;-3.0731,.5102,8.7004;-2.9258,1.6745,7.351;-4.1645,-.0303,6.9262;-4.7499,-1.0644,7.3788;-4.556,.4241,5.9874;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264109810809</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">0.000964790386 0.000171103276 0.021314138502 0.005123749676</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="135">-0.097714300 0.000001037 0.000119264 0.000156687 0.000220327 0.000330918 0.000398080 0.000856748 0.001105902 0.001211597 0.001301729 0.001724304 0.001927897 0.002972744 0.003035735 0.003814414 0.004482769 0.004793179 0.006173851 0.007638488 0.008361178 0.010957016 0.012625240 0.016001753 0.016412813 0.018343971 0.019877095 0.024617095 0.025767999 0.027965964 0.029776073 0.032351170 0.033231928 0.034520213 0.035855240 0.038882850 0.040819199 0.042592444 0.043916267 0.046984468 0.047950572 0.051739925 0.052982517 0.053216765 0.053990396 0.055844499 0.056908399 0.060989109 0.063348580 0.064834605 0.067598503 0.071455068 0.072568132 0.073845964 0.077053371 0.077925419 0.079185570 0.080171750 0.080703952 0.083998619 0.090083867 0.095919903 0.099324273 0.102444984 0.107229160 0.111854588 0.112431716 0.112798511 0.113294842 0.127114993 0.130425997 0.133919740 0.137188694 0.139120542 0.143667362 0.147587027 0.150180667 0.156555910 0.158144657 0.161408050 0.162516282 0.172413635 0.176115273 0.179908715 0.195897397 0.203645357 0.207699351 0.220915841 0.229584614 0.233892109 0.254585584 0.268210267 0.281101235 0.300182937 0.348024939 0.382339008 0.402201143 0.433923671 0.485317968 0.514919967 0.540845446 0.584841916 0.606300090 0.622811132 0.629095487 0.708939166 0.739372725 0.758778100 0.758869035 0.767849161 0.772919997 0.780907161 0.787968260 0.789053144 0.796415270 0.798197828 0.801853893 0.821208968 0.833153770 0.834420271 0.841363906 0.844720497 0.857399034 0.877640744 0.879593190 0.898617044 0.902864435 0.908339914 0.919666065 0.926414551 0.929901042 0.935215510 1.059397631 1.116418054 1.285582718</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="-6.09289298" y3="-0.54505632" z3="1.16760099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.61222153" y3="-1.5138889" z3="1.27334484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.08968047" y3="-0.27880571" z3="0.09688988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.69174327" y3="0.21395513" z3="1.70174133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.67469572" y3="-0.61963203" z3="1.72669057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.16754205" y3="0.35243624" z3="1.57895215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.08873443" y3="-1.36065759" z3="1.15111238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.63738877" y3="-0.99267456" z3="3.20769366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.13169164" y3="-1.96632383" z3="3.36496012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.22265831" y3="-0.25373971" z3="3.78705921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.21502731" y3="-1.0660042" z3="3.76643664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.68670346" y3="-0.10540009" z3="3.6392841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.63634049" y3="-1.81403547" z3="3.18954968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.14458027" y3="-1.48401177" z3="5.21062501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.83826681" y3="-1.54892162" z3="7.37938834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.60625208" y3="-2.59230003" z3="7.09555016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.61816866" y3="-1.63394456" z3="8.15897283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.58512446" y3="-0.89087575" z3="7.9554135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.8022138" y3="0.16513789" z3="8.20559783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.19792643" y3="-0.86630434" z3="7.17523248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.06258392" y3="-1.60446231" z3="9.2016873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.20691447" y3="-2.64560811" z3="8.93798516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.8857275" y3="-1.67975978" z3="9.9364949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.13565722" y3="-0.9250817" z3="9.87060677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.37134228" y3="-1.4686886" z3="10.80323609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.84707335" y3="0.09781041" z3="10.17861213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.39139699" y3="-0.85854375" z3="9.00270436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.24069675" y3="-0.43495157" z3="9.5658817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.68704894" y3="-1.86536299" z3="8.65595888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24177792" y3="-0.22784956" z3="8.1093113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.93453357" y3="-2.43741648" z3="5.59149417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.42159987" y3="-2.04417227" z3="6.50806535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.3784083" y3="-0.81536301" z3="6.1653487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.78310199" y3="0.02971852" z3="5.79825943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.6593654" y3="1.09426763" z3="9.46656933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.14345948" y3="0.2319465" z3="8.98078593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.44419339" y3="1.75551712" z3="9.87261667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.06981879" y3="0.70609677" z3="10.31600987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.76554758" y3="1.85350703" z3="8.48944489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.37696683" y3="2.27530608" z3="7.66932786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.30912664" y3="2.71883133" z3="9.00317521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.62550692" y3="1.01301035" z3="7.8878487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.07321728" y3="0.51348257" z3="8.70156544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.92740529" y3="1.67815736" z3="7.35238595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.16595184" y3="-0.02684391" z3="6.92802765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.75138921" y3="-1.06084486" z3="7.38055782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.55748805" y3="0.4276817" z3="5.98929461">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-6.0929,-.5451,1.1676;-6.6122,-1.5139,1.2733;-6.0897,-.2788,.0969;-6.6917,.214,1.7017;-4.6747,-.6196,1.7267;-4.1675,.3524,1.579;-4.0887,-1.3607,1.1511;-4.6374,-.9927,3.2077;-5.1317,-1.9663,3.365;-5.2227,-.2537,3.7871;-3.215,-1.066,3.7664;-2.6867,-.1054,3.6393;-2.6363,-1.814,3.1895;-3.1446,-1.484,5.2106;-1.8383,-1.5489,7.3794;-1.6063,-2.5923,7.0956;-2.6182,-1.6339,8.159;-.5851,-.8909,7.9554;-.8022,.1651,8.2056;.1979,-.8663,7.1752;-.0626,-1.6045,9.2017;.2069,-2.6456,8.938;-.8857,-1.6798,9.9365;1.1357,-.9251,9.8706;1.3713,-1.4687,10.8032;.8471,.0978,10.1786;2.3914,-.8585,9.0027;3.2407,-.435,9.5659;2.687,-1.8654,8.656;2.2418,-.2278,8.1093;-3.9345,-2.4374,5.5915;-4.4216,-2.0442,6.5081;-2.3784,-.8154,6.1653;-1.7831,.0297,5.7983;-5.6594,1.0943,9.4666;-6.1435,.2319,8.9808;-6.4442,1.7555,9.8726;-5.0698,.7061,10.316;-4.7655,1.8535,8.4894;-5.377,2.2753,7.6693;-4.3091,2.7188,9.0032;-3.6255,1.013,7.8878;-3.0732,.5135,8.7016;-2.9274,1.6782,7.3524;-4.166,-.0268,6.928;-4.7514,-1.0608,7.3806;-4.5575,.4277,5.9893;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-739.264111913774</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="135">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="135">-807.66295849 24.14249572 29.73462487 34.37057743 35.34328404 51.04945209 57.73437177 84.76468351 104.39377249 115.80703870 125.84452100 132.47117431 146.78142656 160.85817334 167.35531945 195.77543301 225.43586065 242.15604519 254.47345418 282.86662815 294.34231029 305.34689036 317.47235034 336.70943417 387.79626783 402.88962614 416.03683606 468.57325792 499.05910176 531.94655619 581.53829020 656.18376407 731.68662923 744.53049644 753.91680851 783.73895770 792.29316361 799.95346108 843.34262236 854.98968764 871.20910963 900.27048239 912.60003608 927.43455616 930.76614382 953.25369551 961.46207659 985.55370287 1004.31395914 1010.76428165 1050.27227236 1066.72765460 1077.41325832 1093.83123256 1095.83832132 1099.84997928 1118.78034613 1127.37674079 1132.31748122 1142.89876935 1144.01299559 1156.05298676 1167.35327421 1211.97438124 1221.40570091 1237.18000345 1247.96769094 1269.54864996 1277.52169102 1298.07500664 1303.75329155 1310.84721419 1323.64805542 1331.26314529 1340.72627755 1346.88491180 1367.92042966 1373.51474349 1387.29555884 1389.81319555 1396.26325178 1399.67525504 1424.66986825 1430.99207371 1433.07052096 1437.74384117 1442.31955899 1459.92863443 1468.56473581 1481.63514928 1485.91647695 1487.21399717 1487.28234873 1492.74748285 1493.37225002 1494.05524680 1496.32359291 1498.34687288 1502.38950865 1503.76528828 1503.97386754 1506.44401084 1531.96571154 1634.59611751 1676.25974612 1918.63024434 2962.44524020 3020.99633291 3026.68651581 3026.75161103 3026.88383692 3029.78897169 3030.02851110 3031.14277852 3031.76102135 3034.44208740 3037.40653923 3042.07095773 3061.90465746 3065.11236563 3072.73388833 3073.51932254 3082.00421187 3083.33190708 3092.98833999 3093.25826553 3114.96725594 3120.30934508 3122.38315041 3123.55448900 3127.66633489 3128.42123830 3129.25176573 3153.19151995 3164.16733816</array>
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                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-6.102,.8676,.5181;-6.35,.8753,-.558;-6.9238,1.3686,1.0575;-6.0768,-.1867,.8466;-4.7649,1.5563,.7772;-4.557,1.563,1.8638;-4.8303,2.6176,.4721;-3.6015,.8942,.041;-3.7939,.8916,-1.0453;-3.5328,-.1679,.3434;-2.262,1.5855,.3028;-2.0247,1.5999,1.3805;-2.333,2.6456,-.0108;-1.1056,.9871,-.4523;1.3972,.6684,-.6725;1.3306,1.451,-1.4511;1.4978,-.2803,-1.232;2.6396,.9111,.1836;2.6898,.1526,.9879;2.5407,1.8889,.69;3.9339,.8684,-.6278;3.9067,1.6643,-1.3972;3.9724,-.0886,-1.1808;5.2125,1.0104,.2028;6.0818,.8756,-.4658;5.2616,.1839,.9369;5.3484,2.346,.9323;6.3233,2.421,1.444;5.274,3.1926,.2258;4.5641,2.4793,1.6974;-1.3153,.6432,-1.6835;-.9235,-.393,-1.7523;.1163,.6716,.1418;.2124,.9211,1.2057;.5494,-4.3301,-.1824;-.131,-4.0046,-.9855;.3575,-5.3958,.0308;1.5806,-4.2415,-.5679;.3678,-3.486,1.0764;-.655,-3.6213,1.4764;1.052,-3.8479,1.865;.6371,-1.984,.8777;1.6174,-1.8516,.3896;.6701,-1.4876,1.8621;-.4432,-1.3465,.0286;-.4667,-1.5552,-1.2255;-1.4166,-1.2764,.5659;</scalar>
</formula>
</molecule>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-6.10203069" y3="0.86758149" z3="0.51809634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.35002444" y3="0.87529651" z3="-0.55798918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.92378897" y3="1.36860572" z3="1.0575498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.07679703" y3="-0.18668826" z3="0.84658456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.76490541" y3="1.55632684" z3="0.77723339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.5569886" y3="1.56295634" z3="1.86382203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.83028923" y3="2.61763469" z3="0.47209349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.60153274" y3="0.89418958" z3="0.04098549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.79390096" y3="0.89163245" z3="-1.04531506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.53278897" y3="-0.16790003" z3="0.3434248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.262014" y3="1.5854562" z3="0.30275464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.02469764" y3="1.59988177" z3="1.38049625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.33303587" y3="2.64558696" z3="-0.01078393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-1.10560597" y3="0.98714014" z3="-0.45230265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="1.39721466" y3="0.66838939" z3="-0.67250571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="1.33058676" y3="1.45097866" z3="-1.45106092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="1.49784038" y3="-0.28030551" z3="-1.23204144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="2.6395763" y3="0.91107538" z3="0.1835528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="2.68984488" y3="0.15257422" z3="0.98793694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.54068819" y3="1.8888983" z3="0.69004894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="3.93392665" y3="0.86839295" z3="-0.62779682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="3.90674626" y3="1.66425212" z3="-1.39722659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="3.9724453" y3="-0.08862858" z3="-1.18079173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="5.21251058" y3="1.01039578" z3="0.20277612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="6.08177638" y3="0.87559926" z3="-0.4658495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="5.26159192" y3="0.18392741" z3="0.93694045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="5.34842431" y3="2.3460435" z3="0.93225325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="6.32329725" y3="2.42096696" z3="1.44403285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="5.27403777" y3="3.19259676" z3="0.22575364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="4.56410808" y3="2.47925138" z3="1.69737801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.31527386" y3="0.64322574" z3="-1.68349326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-0.9234781" y3="-0.39298826" z3="-1.752297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="0.11632287" y3="0.67160066" z3="0.14177877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.21240249" y3="0.92110403" z3="1.2056508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="0.54942541" y3="-4.33007371" z3="-0.18241555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-0.13103401" y3="-4.00463119" z3="-0.98552978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.3575324" y3="-5.39580243" z3="0.03084408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="1.58062773" y3="-4.24151814" z3="-0.56786431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.36779713" y3="-3.48602921" z3="1.07644384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.65495741" y3="-3.62133803" z3="1.47644955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="1.05202802" y3="-3.84794848" z3="1.86502966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.63713101" y3="-1.98402498" z3="0.87772828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="1.6173774" y3="-1.85157208" z3="0.38960942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.67008315" y3="-1.48757335" z3="1.86207413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-0.44321279" y3="-1.34653067" z3="0.02855675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-0.46673649" y3="-1.55521633" z3="-1.22546692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-1.41659267" y3="-1.27643411" z3="0.56589458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" 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"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-6.102,.8676,.5181;-6.35,.8753,-.558;-6.9238,1.3686,1.0575;-6.0768,-.1867,.8466;-4.7649,1.5563,.7772;-4.557,1.563,1.8638;-4.8303,2.6176,.4721;-3.6015,.8942,.041;-3.7939,.8916,-1.0453;-3.5328,-.1679,.3434;-2.262,1.5855,.3028;-2.0247,1.5999,1.3805;-2.333,2.6456,-.0108;-1.1056,.9871,-.4523;1.3972,.6684,-.6725;1.3306,1.451,-1.4511;1.4978,-.2803,-1.232;2.6396,.9111,.1836;2.6898,.1526,.9879;2.5407,1.8889,.69;3.9339,.8684,-.6278;3.9067,1.6643,-1.3972;3.9724,-.0886,-1.1808;5.2125,1.0104,.2028;6.0818,.8756,-.4658;5.2616,.1839,.9369;5.3484,2.346,.9323;6.3233,2.421,1.444;5.274,3.1926,.2258;4.5641,2.4793,1.6974;-1.3153,.6432,-1.6835;-.9235,-.393,-1.7523;.1163,.6716,.1418;.2124,.9211,1.2057;.5494,-4.3301,-.1824;-.131,-4.0046,-.9855;.3575,-5.3958,.0308;1.5806,-4.2415,-.5679;.3678,-3.486,1.0764;-.655,-3.6213,1.4764;1.052,-3.8479,1.865;.6371,-1.984,.8777;1.6174,-1.8516,.3896;.6701,-1.4876,1.8621;-.4432,-1.3465,.0286;-.4667,-1.5552,-1.2255;-1.4166,-1.2764,.5659;</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">-739.264111913774</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429245775765</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.834866138009</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">0.447458860802</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451235599079</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.812876314695</scalar>
                     <scalar cmlx:templateRef="entropy-el" dataType="xsd:double" dictRef="cc:s.elect" units="nonsi2:hartree.K-1">0.000000000000</scalar>
                     <scalar cmlx:templateRef="entropy-tr" dataType="xsd:double" dictRef="cc:s.trans" units="nonsi2:hartree.K-1">0.000067496735</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000054631140</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber" units="nonsi2:hartree.K-1">1</scalar>
                     <list cmlx:templateRef="entropy-rot"/>
                     <scalar cmlx:templateRef="entropy-vib" dataType="xsd:double" dictRef="cc:s.vib" units="nonsi2:hartree.K-1">0.000123033770</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.378140654516</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.885971259258</scalar>
                  </module>
                  <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">-739.264111913774</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429245775765</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.834866138009</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">0.447458860802</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451235599079</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.812876314695</scalar>
                     <scalar cmlx:templateRef="entropy-el" dataType="xsd:double" dictRef="cc:s.elect" units="nonsi2:hartree.K-1">0.000000000000</scalar>
                     <scalar cmlx:templateRef="entropy-tr" dataType="xsd:double" dictRef="cc:s.trans" units="nonsi2:hartree.K-1">0.000067496735</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000054631140</scalar>
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