<?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="-5.66329479" y3="-2.84111282" z3="2.00536987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.11006171" y3="-2.78591657" z3="0.99802167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.91023739" y3="-3.83125431" z3="2.42897347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.56740621" y3="-2.79436343" z3="1.8789888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-6.18665433" y3="-1.71701904" z3="2.89839806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-7.29095887" y3="-1.73749134" z3="2.8928716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.89792214" y3="-0.73955754" z3="2.46739759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.71436921" y3="-1.79035406" z3="4.35267822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-6.04107695" y3="-2.74066441" z3="4.80858128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-6.20627641" y3="-0.98875543" z3="4.93267547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.19886009" y3="-1.65923112" z3="4.51192434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.8221895" y3="-0.75360247" z3="4.00372551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.69000176" y3="-2.51277851" z3="4.02353116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.72304626" y3="-1.64748808" z3="5.93767675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.81577937" y3="-1.19166885" z3="7.53706844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.77634595" y3="-2.29548566" z3="7.58977042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24067839" y3="-0.87764842" z3="8.50780854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.4016069" y3="-0.64300369" z3="7.34955575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.44343714" y3="0.46035664" z3="7.26137529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.00479896" y3="-1.00841124" z3="6.3843814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.57096396" y3="-1.01987077" z3="8.46687794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.58762641" y3="-0.69687399" z3="8.174565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.61363963" y3="-2.12266785" z3="8.55631879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.23512446" y3="-0.4145069" z3="9.8311603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.75172227" y3="-0.77555206" z3="10.17160308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.13912795" y3="0.68306885" z3="9.72433897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.2804033" y3="-0.73470964" z3="10.89632768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.01389214" y3="-0.28863572" z3="11.86970171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.37655628" y3="-1.82557302" z3="11.04163656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.27463428" y3="-0.34821649" z3="10.60871732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.34794849" y3="-2.39977957" z3="6.78551951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.4900807" y3="-1.75868559" z3="7.67403857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.7274307" y3="-0.78290494" z3="6.39537467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.28884445" y3="-0.12340478" z3="5.64096797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-2.83431067" y3="2.5219903" z3="5.47984173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-1.77251953" y3="2.2454774" z3="5.60835337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.86883338" y3="3.45149964" z3="4.88583382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.31973868" y3="1.73298655" z3="4.87959164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.52656193" y3="2.71981389" z3="6.82718861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.09847038" y3="3.61147339" z3="7.31874025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.59306546" y3="2.95631999" z3="6.65453404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.43326159" y3="1.55540334" z3="7.81573118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.91060405" y3="1.85761087" z3="8.76477453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.3832316" y3="1.33392185" z3="8.07280038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.18323099" y3="0.29053625" z3="7.40887865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.52730825" y3="-0.53722667" z3="8.31034576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.88728697" y3="0.46329331" z3="6.56081612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-5.6633,-2.8411,2.0054;-6.1101,-2.7859,.998;-5.9102,-3.8313,2.429;-4.5674,-2.7944,1.879;-6.1867,-1.717,2.8984;-7.291,-1.7375,2.8929;-5.8979,-.7396,2.4674;-5.7144,-1.7904,4.3527;-6.0411,-2.7407,4.8086;-6.2063,-.9888,4.9327;-4.1989,-1.6592,4.5119;-3.8222,-.7536,4.0037;-3.69,-2.5128,4.0235;-3.723,-1.6475,5.9377;-1.8158,-1.1917,7.5371;-1.7763,-2.2955,7.5898;-2.2407,-.8776,8.5078;-.4016,-.643,7.3496;-.4434,.4604,7.2614;-.0048,-1.0084,6.3844;.571,-1.0199,8.4669;1.5876,-.6969,8.1746;.6136,-2.1227,8.5563;.2351,-.4145,9.8312;-.7517,-.7756,10.1716;.1391,.6831,9.7243;1.2804,-.7347,10.8963;1.0139,-.2886,11.8697;1.3766,-1.8256,11.0416;2.2746,-.3482,10.6087;-4.3479,-2.3998,6.7855;-4.4901,-1.7587,7.674;-2.7274,-.7829,6.3954;-2.2888,-.1234,5.641;-2.8343,2.522,5.4798;-1.7725,2.2455,5.6084;-2.8688,3.4515,4.8858;-3.3197,1.733,4.8796;-3.5266,2.7198,6.8272;-3.0985,3.6115,7.3187;-4.5931,2.9563,6.6545;-3.4333,1.5554,7.8157;-3.9106,1.8576,8.7648;-2.3832,1.3339,8.0728;-4.1832,.2905,7.4089;-4.5273,-.5372,8.3103;-4.8873,.4633,6.5608;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261260240406</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">0.002564551084 0.000524272882 0.037781520749 0.008421414884</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">-0.125657768 0.000057004 0.000086207 0.000120533 0.000168251 0.000286990 0.000363348 0.000775770 0.000945414 0.001211577 0.001575583 0.002195806 0.002827226 0.003116491 0.003702751 0.003944722 0.005042198 0.005937865 0.006605857 0.007030909 0.007558754 0.010820447 0.013532106 0.014131026 0.015412744 0.018723261 0.019547145 0.025489107 0.026303122 0.029663880 0.031959594 0.032736741 0.033962366 0.034753336 0.035925570 0.039808734 0.043603578 0.045857550 0.046495452 0.049704152 0.051449453 0.052111865 0.053042272 0.053178425 0.053825307 0.055632145 0.057269309 0.058671551 0.060500718 0.065765790 0.066839879 0.069570984 0.073140907 0.073588080 0.075904160 0.076449803 0.079352784 0.080722742 0.081489594 0.086922112 0.090892567 0.092356022 0.099316429 0.101911374 0.110145321 0.110603177 0.112446712 0.113507823 0.115937253 0.116925208 0.122306210 0.129221696 0.132035427 0.136035508 0.138439259 0.143892583 0.148224032 0.149648212 0.157247684 0.166538107 0.167845989 0.177544755 0.180874483 0.185529687 0.196752232 0.199084486 0.205643379 0.215842564 0.223923817 0.230468244 0.264767877 0.274195719 0.296480572 0.297003383 0.349529853 0.363860015 0.397282724 0.420427177 0.477193530 0.524360991 0.537523255 0.586883691 0.608497866 0.622256115 0.631896239 0.707964397 0.754259106 0.755702099 0.758690209 0.767864464 0.778990356 0.780010887 0.787108712 0.793301689 0.796085524 0.796842625 0.808817136 0.818153149 0.825050354 0.839423761 0.843776805 0.847879002 0.857057041 0.867032314 0.877843949 0.892404207 0.902764652 0.910370168 0.913268871 0.919963375 0.928790339 0.937601306 1.058479186 1.092028376 1.280404669</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="-5.66807092" y3="-2.84014317" z3="2.00762537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.11569655" y3="-2.78656569" z3="1.00056256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.91265198" y3="-3.83038935" z3="2.43237004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.57239662" y3="-2.79154544" z3="1.88037901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-6.19240496" y3="-1.71611864" z3="2.90027884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-7.2967213" y3="-1.73815254" z3="2.89562468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.90524441" y3="-0.73883121" z3="2.46771556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.7170368" y3="-1.78699083" z3="4.35385006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-6.04391752" y3="-2.73563003" z3="4.81314278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-6.20721128" y3="-0.98350985" z3="4.93303887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.20087996" y3="-1.65906791" z3="4.50719735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.8255431" y3="-0.75423488" z3="3.99617816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.69792485" y3="-2.51369422" z3="4.01500974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.71667647" y3="-1.65026285" z3="5.93183802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.80386779" y3="-1.19269618" z3="7.52806296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.76464539" y3="-2.29598296" z3="7.59637794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23623599" y3="-0.86765529" z3="8.49219316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.38802361" y3="-0.64394009" z3="7.34945764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.42998158" y3="0.459481" z3="7.26009288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.01514102" y3="-1.00985493" z3="6.38711448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.57949802" y3="-1.01950293" z3="8.47179831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.59734789" y3="-0.69552236" z3="8.18440736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.62311652" y3="-2.12224513" z3="8.56145917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.23752551" y3="-0.41491664" z3="9.83481395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.74991902" y3="-0.77800489" z3="10.1715582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.14021718" y3="0.68257512" z3="9.72791389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.28019448" y3="-0.73377669" z3="10.90303975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.01119047" y3="-0.28781678" z3="11.87578955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.37709533" y3="-1.82453511" z3="11.04857377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.27474796" y3="-0.34649136" z3="10.61755337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.34463895" y3="-2.39128383" z3="6.78681646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.5022337" y3="-1.72090407" z3="7.67181323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.70438165" y3="-0.79873276" z3="6.37426899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.26067576" y3="-0.14787863" z3="5.61521606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-2.83955648" y3="2.51665031" z3="5.4858388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-1.77866222" y3="2.23872846" z3="5.61801184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.87179911" y3="3.44363372" z3="4.88796668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.32474832" y3="1.72492875" z3="4.88906488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.53305395" y3="2.7214738" z3="6.83118998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.09985393" y3="3.60995133" z3="7.3236698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.5979047" y3="2.96478104" z3="6.65719697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.44706457" y3="1.55530131" z3="7.81754828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.9172744" y3="1.85819748" z3="8.77025186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.3988489" y3="1.32125596" z3="8.07054313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.1988743" y3="0.29936821" z3="7.40448574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.53368618" y3="-0.53974484" z3="8.29680354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.89525119" y3="0.45963288" z3="6.54964816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s32s45;s45;/rC:-5.6681,-2.8401,2.0076;-6.1157,-2.7866,1.0006;-5.9127,-3.8304,2.4324;-4.5724,-2.7915,1.8804;-6.1924,-1.7161,2.9003;-7.2967,-1.7382,2.8956;-5.9052,-.7388,2.4677;-5.717,-1.787,4.3539;-6.0439,-2.7356,4.8131;-6.2072,-.9835,4.933;-4.2009,-1.6591,4.5072;-3.8255,-.7542,3.9962;-3.6979,-2.5137,4.015;-3.7167,-1.6503,5.9318;-1.8039,-1.1927,7.5281;-1.7646,-2.296,7.5964;-2.2362,-.8677,8.4922;-.388,-.6439,7.3495;-.43,.4595,7.2601;.0151,-1.0099,6.3871;.5795,-1.0195,8.4718;1.5973,-.6955,8.1844;.6231,-2.1222,8.5615;.2375,-.4149,9.8348;-.7499,-.778,10.1716;.1402,.6826,9.7279;1.2802,-.7338,10.903;1.0112,-.2878,11.8758;1.3771,-1.8245,11.0486;2.2747,-.3465,10.6176;-4.3446,-2.3913,6.7868;-4.5022,-1.7209,7.6718;-2.7044,-.7987,6.3743;-2.2607,-.1479,5.6152;-2.8396,2.5167,5.4858;-1.7787,2.2387,5.618;-2.8718,3.4436,4.888;-3.3247,1.7249,4.8891;-3.5331,2.7215,6.8312;-3.0999,3.61,7.3237;-4.5979,2.9648,6.6572;-3.4471,1.5553,7.8175;-3.9173,1.8582,8.7703;-2.3988,1.3213,8.0705;-4.1989,.2994,7.4045;-4.5337,-.5397,8.2968;-4.8953,.4596,6.5496;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261537358958</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">0.001350232478 0.000254486039 0.026007820964 0.008423094931</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">-0.125869828 0.000041145 0.000075779 0.000121196 0.000154792 0.000275967 0.000364156 0.000771418 0.000937063 0.001208967 0.001572278 0.002183138 0.002827222 0.003124675 0.003722843 0.003906642 0.005034575 0.005973583 0.006604592 0.007089926 0.007625215 0.010835696 0.013538160 0.014247592 0.015412750 0.018883458 0.019820012 0.025490441 0.026702522 0.029671354 0.032142096 0.032738077 0.033993972 0.034804274 0.035949922 0.039808749 0.043625228 0.045869166 0.046502602 0.049711047 0.051466294 0.052111494 0.053042682 0.053173700 0.053839959 0.055689100 0.057269142 0.058676742 0.060500850 0.065767004 0.066839183 0.069572547 0.073143965 0.073599012 0.075903981 0.076450054 0.079356086 0.080723888 0.081492769 0.086938485 0.090891725 0.092358884 0.099316454 0.101916814 0.110201247 0.110618106 0.112448819 0.113523226 0.115942195 0.116947229 0.122397079 0.129224327 0.132046010 0.136042255 0.138439302 0.143972218 0.148239465 0.149648413 0.157247558 0.166544184 0.167847650 0.177545318 0.180880558 0.185531127 0.196753237 0.199091452 0.205645031 0.215854085 0.223946811 0.230471785 0.264767130 0.274272819 0.296482866 0.297031676 0.349529434 0.363865302 0.397298123 0.420433466 0.477193291 0.524370420 0.537523920 0.586883638 0.608497772 0.622255547 0.631901937 0.708000725 0.754259967 0.755702612 0.758719392 0.767864356 0.778990772 0.780010885 0.787110322 0.793302474 0.796085986 0.796852229 0.808842292 0.818153316 0.825051790 0.839443831 0.843777334 0.847882357 0.857071656 0.867033484 0.877848101 0.892410685 0.902764847 0.910402888 0.913269882 0.919973152 0.928790404 0.937672557 1.058774894 1.092080148 1.280435474</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="-5.68486917" y3="-2.83781338" z3="2.0129642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.14170437" y3="-2.78828796" z3="1.00978107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.92501825" y3="-3.82656673" z3="2.44379884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.59039629" y3="-2.78904645" z3="1.8755717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-6.2012937" y3="-1.71064083" z3="2.90621349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-7.30570953" y3="-1.73217694" z3="2.91079911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.91734466" y3="-0.73486509" z3="2.46815314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.71450031" y3="-1.77770772" z3="4.35623088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-6.04304532" y3="-2.72253582" z3="4.82213044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-6.19631073" y3="-0.96921303" z3="4.93568708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.19604757" y3="-1.65800805" z3="4.49874816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.81946089" y3="-0.75478063" z3="3.98589976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.7020216" y3="-2.51557885" z3="4.00262827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.70570958" y3="-1.65443469" z3="5.92218609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.79148725" y3="-1.19448441" z3="7.51950161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.75020597" y3="-2.29724762" z3="7.58998012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22913024" y3="-0.86880688" z3="8.48076002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.37499975" y3="-0.6430783" z3="7.34947172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.41773724" y3="0.46024461" z3="7.25908971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.03647153" y3="-1.00914986" z3="6.3905651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.58655779" y3="-1.01621398" z3="8.47873043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.60538129" y3="-0.68886745" z3="8.19822467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.6336384" y3="-2.11886531" z3="8.56814231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.2348325" y3="-0.41386284" z3="9.84047881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.75330984" y3="-0.7805607" z3="10.17126744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.13463263" y3="0.68341389" z3="9.73408768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.27212152" y3="-0.72988148" z3="10.91510235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.99538911" y3="-0.28528216" z3="11.8864029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.3719059" y3="-1.82034159" z3="11.06105444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.26729244" y3="-0.33904927" z3="10.63648104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.33295126" y3="-2.39495895" z3="6.775085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.49874938" y3="-1.71854506" z3="7.66202949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.69203572" y3="-0.80303878" z3="6.36458113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.24398014" y3="-0.15940761" z3="5.60083934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-2.84438109" y3="2.51132504" z3="5.48684046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-1.78366934" y3="2.23339084" z3="5.62002355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.87722156" y3="3.4353265" z3="4.88457873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.33005226" y3="1.71596521" z3="4.89521619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.53615602" y3="2.7204621" z3="6.83202147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.09955584" y3="3.6068695" z3="7.32522223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.60042279" y3="2.96727771" z3="6.65932259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.45181122" y3="1.55158507" z3="7.81458378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.92802307" y3="1.8473635" z3="8.7662924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.40460348" y3="1.31853827" z3="8.07135168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.19361814" y3="0.29408715" z3="7.39056412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.5304131" y3="-0.5468794" z3="8.28254936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.88776048" y3="0.45366574" z3="6.53411775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s32s45;s45;/rC:-5.6849,-2.8378,2.013;-6.1417,-2.7883,1.0098;-5.925,-3.8266,2.4438;-4.5904,-2.789,1.8756;-6.2013,-1.7106,2.9062;-7.3057,-1.7322,2.9108;-5.9173,-.7349,2.4682;-5.7145,-1.7777,4.3562;-6.043,-2.7225,4.8221;-6.1963,-.9692,4.9357;-4.196,-1.658,4.4987;-3.8195,-.7548,3.9859;-3.702,-2.5156,4.0026;-3.7057,-1.6544,5.9222;-1.7915,-1.1945,7.5195;-1.7502,-2.2972,7.59;-2.2291,-.8688,8.4808;-.375,-.6431,7.3495;-.4177,.4602,7.2591;.0365,-1.0091,6.3906;.5866,-1.0162,8.4787;1.6054,-.6889,8.1982;.6336,-2.1189,8.5681;.2348,-.4139,9.8405;-.7533,-.7806,10.1713;.1346,.6834,9.7341;1.2721,-.7299,10.9151;.9954,-.2853,11.8864;1.3719,-1.8203,11.0611;2.2673,-.339,10.6365;-4.333,-2.395,6.7751;-4.4987,-1.7185,7.662;-2.692,-.803,6.3646;-2.244,-.1594,5.6008;-2.8444,2.5113,5.4868;-1.7837,2.2334,5.62;-2.8772,3.4353,4.8846;-3.3301,1.716,4.8952;-3.5362,2.7205,6.832;-3.0996,3.6069,7.3252;-4.6004,2.9673,6.6593;-3.4518,1.5516,7.8146;-3.928,1.8474,8.7663;-2.4046,1.3185,8.0714;-4.1936,.2941,7.3906;-4.5304,-.5469,8.2825;-4.8878,.4537,6.5341;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261597971246</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">0.000607983127 0.000127615770 0.030042728992 0.008419812916</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">-0.125905812 0.000050012 0.000096799 0.000123163 0.000150806 0.000303307 0.000365420 0.000761056 0.000955950 0.001215098 0.001562779 0.002183796 0.002827485 0.003126933 0.003709820 0.003942527 0.005075422 0.006004042 0.006602990 0.007124541 0.007627011 0.010824476 0.013544891 0.014237338 0.015417818 0.018879387 0.019816489 0.025490369 0.026729574 0.029671331 0.032152199 0.032738326 0.033993596 0.034808596 0.035949852 0.039808768 0.043629495 0.045871826 0.046503991 0.049712464 0.051476198 0.052111531 0.053042614 0.053174190 0.053842036 0.055705648 0.057269063 0.058678318 0.060500857 0.065773101 0.066841592 0.069575144 0.073145875 0.073602620 0.075905819 0.076450022 0.079357356 0.080724151 0.081493563 0.086939185 0.090891881 0.092361968 0.099317154 0.101917845 0.110220300 0.110619673 0.112450303 0.113525136 0.115947836 0.116952335 0.122440085 0.129225460 0.132048703 0.136042774 0.138440123 0.143998472 0.148245859 0.149650136 0.157247741 0.166548387 0.167849787 0.177550847 0.180880754 0.185531311 0.196753828 0.199094231 0.205645466 0.215864177 0.223947700 0.230472083 0.264767646 0.274271299 0.296483232 0.297040787 0.349529838 0.363870063 0.397297876 0.420434490 0.477193248 0.524377978 0.537524590 0.586883651 0.608497795 0.622275402 0.631902012 0.708015943 0.754261232 0.755702607 0.758721633 0.767865226 0.778990811 0.780010846 0.787112283 0.793302711 0.796086663 0.796852928 0.808851067 0.818155002 0.825054140 0.839448140 0.843777865 0.847885449 0.857076693 0.867033623 0.877850542 0.892415149 0.902764974 0.910426512 0.913272760 0.919976913 0.928790450 0.937692637 1.058846137 1.092100061 1.280437071</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="-5.705122" y3="-2.83380277" z3="2.01772313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.1717471" y3="-2.78481456" z3="1.01898129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.94578311" y3="-3.82017593" z3="2.45361982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.61178752" y3="-2.79068861" z3="1.86936946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-6.20734684" y3="-1.70182105" z3="2.9131552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-7.31187294" y3="-1.71662548" z3="2.92665884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.92103758" y3="-0.72854018" z3="2.47116488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.71005518" y3="-1.76960312" z3="4.35951222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-6.04084486" y3="-2.71171496" z3="4.82916155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-6.18340229" y3="-0.95744399" z3="4.94094623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.19002557" y3="-1.65879888" z3="4.49274284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.81119985" y3="-0.75704918" z3="3.97895915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.70382442" y3="-2.51878281" z3="3.99318462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.69288833" y3="-1.6603625" z3="5.91418135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.78130474" y3="-1.19846525" z3="7.51323075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.73589676" y3="-2.30124443" z3="7.58190899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22395852" y3="-0.87658347" z3="8.47350683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.36642108" y3="-0.64091701" z3="7.35048377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.41318238" y3="0.46225113" z3="7.2602571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.05139118" y3="-1.0049253" z3="6.39358853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.59068324" y3="-1.01046417" z3="8.48470837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.60945292" y3="-0.67787439" z3="8.21025546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.64258858" y3="-2.11297427" z3="8.57328165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.22833212" y3="-0.41123403" z3="9.84513062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.75990692" y3="-0.78295047" z3="10.16996635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.12354396" y3="0.68570224" z3="9.73941547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.26061411" y3="-0.72356556" z3="10.92564314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.97552581" y3="-0.28170939" z3="11.89582069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.36484491" y3="-1.81373728" z3="11.07074218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.25558623" y3="-0.32739039" z3="10.6538563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31612255" y3="-2.40454946" z3="6.76723713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.48873914" y3="-1.72467609" z3="7.65414294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.67877173" y3="-0.80943839" z3="6.3553647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.23266629" y3="-0.16225181" z3="5.59374596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-2.8452943" y3="2.50868258" z3="5.48374943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-1.78388244" y3="2.23289914" z3="5.61546633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.8807152" y3="3.43366164" z3="4.88326739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.32967967" y3="1.71355498" z3="4.89090793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.53648658" y3="2.71402375" z3="6.82977458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.10089268" y3="3.59991892" z3="7.32464478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.60113474" y3="2.9597175" z3="6.65820125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.45024425" y3="1.54335423" z3="7.8100401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.92839352" y3="1.83648175" z3="8.76203726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.40253823" y3="1.31223745" z3="8.06756462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.18978927" y3="0.28582368" z3="7.38252483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.52596841" y3="-0.55776855" z3="8.27175248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.88112011" y3="0.44397205" z3="6.52377338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" 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 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s32s45;s45;/rC:-5.7051,-2.8338,2.0177;-6.1717,-2.7848,1.019;-5.9458,-3.8202,2.4536;-4.6118,-2.7907,1.8694;-6.2073,-1.7018,2.9132;-7.3119,-1.7166,2.9267;-5.921,-.7285,2.4712;-5.7101,-1.7696,4.3595;-6.0408,-2.7117,4.8292;-6.1834,-.9574,4.9409;-4.19,-1.6588,4.4927;-3.8112,-.757,3.979;-3.7038,-2.5188,3.9932;-3.6929,-1.6604,5.9142;-1.7813,-1.1985,7.5132;-1.7359,-2.3012,7.5819;-2.224,-.8766,8.4735;-.3664,-.6409,7.3505;-.4132,.4623,7.2603;.0514,-1.0049,6.3936;.5907,-1.0105,8.4847;1.6095,-.6779,8.2103;.6426,-2.113,8.5733;.2283,-.4112,9.8451;-.7599,-.783,10.17;.1235,.6857,9.7394;1.2606,-.7236,10.9256;.9755,-.2817,11.8958;1.3648,-1.8137,11.0707;2.2556,-.3274,10.6539;-4.3161,-2.4045,6.7672;-4.4887,-1.7247,7.6541;-2.6788,-.8094,6.3554;-2.2327,-.1623,5.5937;-2.8453,2.5087,5.4837;-1.7839,2.2329,5.6155;-2.8807,3.4337,4.8833;-3.3297,1.7136,4.8909;-3.5365,2.714,6.8298;-3.1009,3.5999,7.3246;-4.6011,2.9597,6.6582;-3.4502,1.5434,7.81;-3.9284,1.8365,8.762;-2.4025,1.3122,8.0676;-4.1898,.2858,7.3825;-4.526,-.5578,8.2718;-4.8811,.444,6.5238;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261626861154</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">0.000314309210 0.000070457531 0.025057871739 0.008423627249</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">-0.125903183 0.000051317 0.000082310 0.000124916 0.000156062 0.000296867 0.000368485 0.000768196 0.000950702 0.001214103 0.001576062 0.002183630 0.002827677 0.003128183 0.003712633 0.003943337 0.005075458 0.006006922 0.006603055 0.007123440 0.007629109 0.010830581 0.013544781 0.014240207 0.015418633 0.018880633 0.019818501 0.025491412 0.026749747 0.029671338 0.032156140 0.032738359 0.033993637 0.034809112 0.035949756 0.039808852 0.043629443 0.045872632 0.046504980 0.049712651 0.051478289 0.052111608 0.053042693 0.053174653 0.053841958 0.055708987 0.057269548 0.058680519 0.060500893 0.065776072 0.066841583 0.069577240 0.073147330 0.073604876 0.075905540 0.076450166 0.079357268 0.080724478 0.081494603 0.086939212 0.090892191 0.092363032 0.099317668 0.101917842 0.110225154 0.110621949 0.112450383 0.113526895 0.115947927 0.116952500 0.122444289 0.129225605 0.132049237 0.136044453 0.138440337 0.144005344 0.148251382 0.149649940 0.157247878 0.166549180 0.167849530 0.177553201 0.180881697 0.185531868 0.196754589 0.199094601 0.205645536 0.215866439 0.223950937 0.230471108 0.264768618 0.274272094 0.296486102 0.297040554 0.349530329 0.363875479 0.397300379 0.420435567 0.477193157 0.524378704 0.537525802 0.586884237 0.608497855 0.622277928 0.631901981 0.708016045 0.754261402 0.755702554 0.758722830 0.767865431 0.778990825 0.780010885 0.787113056 0.793302716 0.796086743 0.796855195 0.808851059 0.818157070 0.825054060 0.839449126 0.843778225 0.847889993 0.857076829 0.867033583 0.877851321 0.892417127 0.902765013 0.910429561 0.913273961 0.919977848 0.928790423 0.937702324 1.058851622 1.092117538 1.280436116</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="-5.72446927" y3="-2.82969784" z3="2.02321806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.19629471" y3="-2.77918167" z3="1.02714688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.97084098" y3="-3.81300826" z3="2.46279254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.63171947" y3="-2.79603747" z3="1.86875287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-6.21212515" y3="-1.69144927" z3="2.91874935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-7.31665079" y3="-1.69721232" z3="2.93891932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.92055805" y3="-0.72147553" z3="2.47288853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.70692891" y3="-1.76022643" z3="4.36218652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-6.04201276" y3="-2.69898869" z3="4.83552192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-6.17093745" y3="-0.94337003" z3="4.94469052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.18508104" y3="-1.66083497" z3="4.48704431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.80222443" y3="-0.76192279" z3="3.9713095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.70858406" y3="-2.52494847" z3="3.98520236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.68257541" y3="-1.6660283" z3="5.90658179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.77152089" y3="-1.20330311" z3="7.50566228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.7200092" y3="-2.30614485" z3="7.56923174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21888917" y3="-0.88859859" z3="8.46613706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.35915283" y3="-0.63707639" z3="7.35045425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.41155789" y3="0.46595168" z3="7.26161676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.06589315" y3="-0.99730836" z3="6.39526371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.59403333" y3="-1.00281868" z3="8.48941157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.61248388" y3="-0.66439686" z3="8.22092488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.22109956" y3="-0.40722547" z3="9.84862065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.76709958" y3="-0.78418535" z3="10.1674049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.11154123" y3="0.68932925" z3="9.74378511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.2485617" y3="-0.71591686" z3="10.93477714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.9554969" y3="-0.27673401" z3="11.90378942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.35726604" y3="-1.80574591" z3="11.07918549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.24318368" y3="-0.31450678" z3="10.66950528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.30215725" y3="-2.41408852" z3="6.75886072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.4771222" y3="-1.73609512" z3="7.64685905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.6696663" y3="-0.8137498" z3="6.34872676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.22520529" y3="-0.16401995" z3="5.58828002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-2.8436687" y3="2.50357697" z3="5.48183929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-1.78171681" y3="2.23001824" z3="5.61416832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.88082169" y3="3.42884827" z3="4.88181325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.32586269" y3="1.70750838" z3="4.88833784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.53615729" y3="2.70643147" z3="6.8276291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.10257933" y3="3.59273871" z3="7.32358359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.60122251" y3="2.95023182" z3="6.6556376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.44817254" y3="1.53487774" z3="7.8067174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.92834996" y3="1.82557442" z3="8.75830119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.40034288" y3="1.30605423" z3="8.06543829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.18336461" y3="0.27582535" z3="7.37695864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.51767213" y3="-0.56974517" z3="8.26555741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.87520453" y3="0.4335597" z3="6.51885281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" 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 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s32s45;s45;/rC:-5.7245,-2.8297,2.0232;-6.1963,-2.7792,1.0271;-5.9708,-3.813,2.4628;-4.6317,-2.796,1.8688;-6.2121,-1.6914,2.9187;-7.3167,-1.6972,2.9389;-5.9206,-.7215,2.4729;-5.7069,-1.7602,4.3622;-6.042,-2.699,4.8355;-6.1709,-.9434,4.9447;-4.1851,-1.6608,4.487;-3.8022,-.7619,3.9713;-3.7086,-2.5249,3.9852;-3.6826,-1.666,5.9066;-1.7715,-1.2033,7.5057;-1.72,-2.3061,7.5692;-2.2189,-.8886,8.4661;-.3592,-.6371,7.3505;-.4116,.466,7.2616;.0659,-.9973,6.3953;.594,-1.0028,8.4894;1.6125,-.6644,8.2209;.6515,-2.1051,8.577;.2211,-.4072,9.8486;-.7671,-.7842,10.1674;.1115,.6893,9.7438;1.2486,-.7159,10.9348;.9555,-.2767,11.9038;1.3573,-1.8057,11.0792;2.2432,-.3145,10.6695;-4.3022,-2.4141,6.7589;-4.4771,-1.7361,7.6469;-2.6697,-.8137,6.3487;-2.2252,-.164,5.5883;-2.8437,2.5036,5.4818;-1.7817,2.23,5.6142;-2.8808,3.4288,4.8818;-3.3259,1.7075,4.8883;-3.5362,2.7064,6.8276;-3.1026,3.5927,7.3236;-4.6012,2.9502,6.6556;-3.4482,1.5349,7.8067;-3.9283,1.8256,8.7583;-2.4003,1.3061,8.0654;-4.1834,.2758,7.377;-4.5177,-.5697,8.2656;-4.8752,.4336,6.5189;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261648401608</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">0.000550261818 0.000076449112 0.027371229059 0.008424885230</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">-0.125903522 0.000060222 0.000096339 0.000123984 0.000169758 0.000283279 0.000368471 0.000770073 0.000953334 0.001214729 0.001575431 0.002184123 0.002828041 0.003130792 0.003712945 0.003944863 0.005075516 0.006006782 0.006603461 0.007123868 0.007628789 0.010831575 0.013545170 0.014240895 0.015419325 0.018880599 0.019818962 0.025491234 0.026753489 0.029671317 0.032156217 0.032738354 0.033993613 0.034809134 0.035949898 0.039808883 0.043629408 0.045872850 0.046504941 0.049712591 0.051478849 0.052111365 0.053042549 0.053174398 0.053841824 0.055711075 0.057269474 0.058680253 0.060501054 0.065776238 0.066842713 0.069577430 0.073147035 0.073605946 0.075905357 0.076450156 0.079357466 0.080724622 0.081494467 0.086940287 0.090892383 0.092362976 0.099317706 0.101918112 0.110226918 0.110622040 0.112450439 0.113527435 0.115948003 0.116952575 0.122446540 0.129225971 0.132049388 0.136044227 0.138440333 0.144008817 0.148251259 0.149650063 0.157247960 0.166549526 0.167849422 0.177554116 0.180881764 0.185531711 0.196754315 0.199095004 0.205645905 0.215868539 0.223950874 0.230468487 0.264769158 0.274272191 0.296486031 0.297040641 0.349530650 0.363876340 0.397300974 0.420438006 0.477193051 0.524378645 0.537526551 0.586884238 0.608498139 0.622278476 0.631902041 0.708016322 0.754261802 0.755702958 0.758722957 0.767865490 0.778990859 0.780011399 0.787113234 0.793302732 0.796086706 0.796855050 0.808851344 0.818157013 0.825055329 0.839449092 0.843779870 0.847890194 0.857077349 0.867034077 0.877851832 0.892417579 0.902765312 0.910434153 0.913274602 0.919977903 0.928790505 0.937703818 1.058851957 1.092145008 1.280438091</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.7443448" y3="-2.8261359" z3="2.02699712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.22134341" y3="-2.77307256" z3="1.03345256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.99821221" y3="-3.80595419" z3="2.47024106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.6520842" y3="-2.80380949" z3="1.86640322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-6.21567668" y3="-1.68112397" z3="2.92269327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-7.3201388" y3="-1.67586786" z3="2.94886054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.9169538" y3="-0.71493446" z3="2.47329155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.70370893" y3="-1.751987" z3="4.36358474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-6.04349868" y3="-2.68755841" z3="4.83980662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-6.15905311" y3="-0.93091626" z3="4.9469181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.18057321" y3="-1.6637209" z3="4.48187106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.79334835" y3="-0.76776634" z3="3.96434341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.71249748" y3="-2.53165272" z3="3.97893684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.6734585" y3="-1.67226309" z3="5.89982811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.76243458" y3="-1.20945789" z3="7.49871733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.70430643" y3="-2.31235173" z3="7.55690506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21400397" y3="-0.90244988" z3="8.45974576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.35307474" y3="-0.6341194" z3="7.35017437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.41174219" y3="0.46861551" z3="7.26199399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.07859989" y3="-0.9908447" z3="6.39668185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.5967864" y3="-0.99471863" z3="8.49359499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.61446352" y3="-0.64986171" z3="8.23048454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.66056171" y3="-2.09672231" z3="8.58095201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.21311183" y3="-0.40209137" z3="9.85116015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.77471307" y3="-0.78470865" z3="10.1642299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.09796373" y3="0.69391793" z3="9.74642057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.23604547" y3="-0.70572454" z3="10.94299672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.93463766" y3="-0.26908716" z3="11.91061933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.35020861" y3="-1.79504256" z3="11.08715056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.22987402" y3="-0.29828596" z3="10.68399985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.29025033" y3="-2.42292001" z3="6.75192271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.46721271" y3="-1.74486963" z3="7.64077214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.66077379" y3="-0.81975095" z3="6.34189563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.21795326" y3="-0.1675721" z3="5.58261517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-2.84207243" y3="2.49892179" z3="5.48109503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-1.77960822" y3="2.22671447" z3="5.61179636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.88111293" y3="3.42522287" z3="4.88281015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.32379835" y3="1.70338757" z3="4.88657999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.53366217" y3="2.69842667" z3="6.82782876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.10109879" y3="3.58460393" z3="7.32493598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.59924209" y3="2.94083294" z3="6.6570216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.44331391" y3="1.52539294" z3="7.80495907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.9239266" y3="1.81370918" z3="8.75705899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.39513423" y3="1.29794546" z3="8.06333017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.17681574" y3="0.26612903" z3="7.37295862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.50996676" y3="-0.58157603" z3="8.25974623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.86862742" y3="0.42443534" z3="6.51497006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" 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 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s32s45;s45;/rC:-5.7443,-2.8261,2.027;-6.2213,-2.7731,1.0335;-5.9982,-3.806,2.4702;-4.6521,-2.8038,1.8664;-6.2157,-1.6811,2.9227;-7.3201,-1.6759,2.9489;-5.917,-.7149,2.4733;-5.7037,-1.752,4.3636;-6.0435,-2.6876,4.8398;-6.1591,-.9309,4.9469;-4.1806,-1.6637,4.4819;-3.7933,-.7678,3.9643;-3.7125,-2.5317,3.9789;-3.6735,-1.6723,5.8998;-1.7624,-1.2095,7.4987;-1.7043,-2.3124,7.5569;-2.214,-.9024,8.4597;-.3531,-.6341,7.3502;-.4117,.4686,7.262;.0786,-.9908,6.3967;.5968,-.9947,8.4936;1.6145,-.6499,8.2305;.6606,-2.0967,8.581;.2131,-.4021,9.8512;-.7747,-.7847,10.1642;.098,.6939,9.7464;1.236,-.7057,10.943;.9346,-.2691,11.9106;1.3502,-1.795,11.0872;2.2299,-.2983,10.684;-4.2903,-2.4229,6.7519;-4.4672,-1.7449,7.6408;-2.6608,-.8198,6.3419;-2.218,-.1676,5.5826;-2.8421,2.4989,5.4811;-1.7796,2.2267,5.6118;-2.8811,3.4252,4.8828;-3.3238,1.7034,4.8866;-3.5337,2.6984,6.8278;-3.1011,3.5846,7.3249;-4.5992,2.9408,6.657;-3.4433,1.5254,7.805;-3.9239,1.8137,8.7571;-2.3951,1.2979,8.0633;-4.1768,.2661,7.373;-4.51,-.5816,8.2597;-4.8686,.4244,6.515;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261664308379</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">0.000189955780 0.000053168689 0.027301337454 0.008426414399</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002368972404 0.001579314936</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.125902749 0.000058152 0.000096872 0.000123842 0.000174951 0.000284930 0.000368467 0.000770282 0.000953107 0.001214715 0.001578636 0.002184388 0.002828320 0.003132023 0.003712986 0.003946442 0.005075550 0.006006531 0.006604080 0.007124182 0.007628631 0.010831630 0.013545192 0.014241423 0.015419432 0.018880254 0.019819387 0.025491166 0.026756339 0.029671289 0.032156103 0.032738374 0.033993668 0.034809245 0.035950328 0.039808876 0.043629518 0.045872921 0.046505102 0.049712512 0.051478849 0.052111071 0.053042395 0.053174312 0.053841515 0.055710917 0.057269289 0.058680355 0.060500696 0.065774972 0.066842278 0.069577165 0.073147047 0.073606531 0.075905170 0.076450079 0.079357218 0.080724516 0.081494442 0.086940397 0.090892428 0.092363027 0.099317700 0.101918284 0.110227978 0.110622435 0.112450627 0.113527437 0.115948004 0.116952857 0.122447358 0.129225696 0.132049524 0.136044807 0.138440326 0.144009246 0.148251543 0.149649744 0.157247889 0.166549830 0.167849117 0.177554136 0.180881714 0.185531545 0.196754731 0.199095548 0.205645873 0.215868549 0.223952428 0.230463911 0.264771076 0.274274518 0.296485971 0.297041571 0.349531083 0.363876395 0.397301589 0.420439637 0.477192886 0.524378741 0.537526520 0.586884253 0.608498162 0.622278779 0.631902048 0.708016873 0.754261762 0.755703212 0.758723569 0.767865553 0.778990868 0.780011436 0.787113320 0.793302732 0.796086599 0.796855259 0.808851575 0.818157034 0.825055190 0.839449150 0.843780250 0.847890584 0.857077398 0.867034292 0.877851798 0.892417604 0.902766330 0.910433856 0.913274573 0.919978136 0.928790152 0.937704014 1.058853982 1.092148869 1.280437061</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="-5.76232135" y3="-2.82207778" z3="2.03107194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.24134457" y3="-2.76595441" z3="1.03878175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.02551355" y3="-3.79815209" z3="2.47717051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.67038209" y3="-2.81183634" z3="1.86767284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-6.21881152" y3="-1.67017718" z3="2.92541922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-7.32301685" y3="-1.65394938" z3="2.95591838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.91233573" y3="-0.7080944" z3="2.47238914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.70185158" y3="-1.74254016" z3="4.36438642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-6.0477114" y3="-2.67425781" z3="4.843891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-6.14795956" y3="-0.91628102" z3="4.94764103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.17728348" y3="-1.66707572" z3="4.47668986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.78456369" y3="-0.77477871" z3="3.95703745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.71899396" y3="-2.53976941" z3="3.97275964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.66601424" y3="-1.6790348" z3="5.89321026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.75403371" y3="-1.21644033" z3="7.49122277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.68955405" y3="-2.31926233" z3="7.54406403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2089771" y3="-0.91689629" z3="8.45298107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.3476237" y3="-0.63247207" z3="7.34842377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.41229576" y3="0.46982189" z3="7.2595832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.09061614" y3="-0.98684276" z3="6.39704171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.59897753" y3="-0.98673715" z3="8.49667943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.61588375" y3="-0.63618239" z3="8.23828778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.66876477" y3="-2.08825312" z3="8.58538407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.20513683" y3="-0.39514945" z3="9.8518096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.78223625" y3="-0.78273245" z3="10.15996138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.08465156" y3="0.7001379" z3="9.74558925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.22375453" y3="-0.69240689" z3="10.94943945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.91452726" y3="-0.25682895" z3="11.91504138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.34317035" y3="-1.78095726" z3="11.09503824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.21669493" y3="-0.27962499" z3="10.69575112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.27996027" y3="-2.43277058" z3="6.74437009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.45790635" y3="-1.75612065" z3="7.63505367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.65382808" y3="-0.82595559" z3="6.33583405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.21245075" y3="-0.17205085" z3="5.57720517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-2.83787911" y3="2.49310434" z3="5.48292283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-1.77516049" y3="2.22191029" z3="5.61376027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.87774363" y3="3.42030141" z3="4.88607899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.31830749" y3="1.69786974" z3="4.88692068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.5303929" y3="2.68968746" z3="6.82962769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.09906718" y3="3.5755369" z3="7.3283654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.59613695" y3="2.93122826" z3="6.65859892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.43944426" y3="1.51524659" z3="7.80503447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.92178131" y3="1.80135595" z3="8.75689445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.39140359" y3="1.28893738" z3="8.06459861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.17033029" y3="0.25560092" z3="7.37029416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.50171288" y3="-0.59460667" z3="8.25585066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.86333201" y3="0.41486822" z3="6.51360407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" 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 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s32s45;s45;/rC:-5.7623,-2.8221,2.0311;-6.2413,-2.766,1.0388;-6.0255,-3.7982,2.4772;-4.6704,-2.8118,1.8677;-6.2188,-1.6702,2.9254;-7.323,-1.6539,2.9559;-5.9123,-.7081,2.4724;-5.7019,-1.7425,4.3644;-6.0477,-2.6743,4.8439;-6.148,-.9163,4.9476;-4.1773,-1.6671,4.4767;-3.7846,-.7748,3.957;-3.719,-2.5398,3.9728;-3.666,-1.679,5.8932;-1.754,-1.2164,7.4912;-1.6896,-2.3193,7.5441;-2.209,-.9169,8.453;-.3476,-.6325,7.3484;-.4123,.4698,7.2596;.0906,-.9868,6.397;.599,-.9867,8.4967;1.6159,-.6362,8.2383;.6688,-2.0883,8.5854;.2051,-.3951,9.8518;-.7822,-.7827,10.16;.0847,.7001,9.7456;1.2238,-.6924,10.9494;.9145,-.2568,11.915;1.3432,-1.781,11.095;2.2167,-.2796,10.6958;-4.28,-2.4328,6.7444;-4.4579,-1.7561,7.6351;-2.6538,-.826,6.3358;-2.2125,-.1721,5.5772;-2.8379,2.4931,5.4829;-1.7752,2.2219,5.6138;-2.8777,3.4203,4.8861;-3.3183,1.6979,4.8869;-3.5304,2.6897,6.8296;-3.0991,3.5755,7.3284;-4.5961,2.9312,6.6586;-3.4394,1.5152,7.805;-3.9218,1.8014,8.7569;-2.3914,1.2889,8.0646;-4.1703,.2556,7.3703;-4.5017,-.5946,8.2559;-4.8633,.4149,6.5136;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261675848068</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">0.000316506829 0.000056797016 0.027640028091 0.008416916610</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">-0.125902760 0.000061696 0.000093434 0.000123763 0.000161689 0.000283719 0.000368578 0.000770333 0.000953439 0.001215035 0.001581004 0.002184332 0.002828520 0.003134038 0.003713046 0.003946958 0.005075686 0.006006322 0.006604431 0.007124213 0.007628586 0.010832371 0.013544908 0.014242181 0.015419369 0.018880072 0.019819791 0.025491112 0.026757619 0.029671282 0.032155981 0.032738296 0.033993702 0.034809310 0.035950917 0.039808872 0.043629730 0.045872972 0.046504971 0.049712329 0.051478883 0.052110684 0.053042302 0.053173963 0.053841151 0.055710873 0.057269133 0.058680675 0.060500214 0.065773640 0.066841877 0.069576140 0.073146659 0.073606496 0.075904878 0.076449999 0.079356973 0.080724357 0.081494558 0.086940406 0.090892433 0.092363210 0.099317694 0.101918357 0.110228575 0.110622671 0.112450300 0.113527530 0.115948070 0.116952882 0.122447860 0.129225522 0.132049562 0.136044585 0.138440322 0.144009739 0.148251312 0.149649460 0.157247711 0.166549952 0.167848799 0.177554319 0.180881745 0.185531364 0.196754475 0.199095624 0.205645839 0.215866209 0.223951780 0.230457906 0.264770426 0.274273500 0.296485706 0.297041318 0.349531172 0.363876382 0.397301661 0.420440044 0.477192740 0.524378666 0.537526451 0.586884278 0.608498179 0.622278780 0.631902141 0.708016949 0.754261759 0.755703095 0.758723613 0.767865579 0.778990868 0.780011437 0.787113328 0.793302734 0.796086363 0.796855076 0.808851604 0.818156970 0.825054915 0.839449089 0.843779171 0.847890521 0.857077464 0.867033912 0.877851699 0.892417626 0.902766210 0.910433627 0.913274403 0.919978047 0.928789644 0.937704262 1.058854116 1.092149795 1.280435903</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.78078773" y3="-2.81693209" z3="2.03343934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.26342959" y3="-2.75731751" z3="1.04294409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.05315358" y3="-3.78912355" z3="2.48251849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.68933955" y3="-2.81930565" z3="1.86546639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-6.22072784" y3="-1.65834141" z3="2.92761512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-7.32465448" y3="-1.62988465" z3="2.96265917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.90558978" y3="-0.70045696" z3="2.47163466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.6987484" y3="-1.73383402" z3="4.36461066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-6.05083037" y3="-2.66197616" z3="4.84639522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-6.1353983" y3="-0.90304409" z3="4.94859015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.17314144" y3="-1.67136693" z3="4.47177152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.77469189" y3="-0.7827813" z3="3.95023729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.723878" y3="-2.54847478" z3="3.9676789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.65871614" y3="-1.68659124" z3="5.88714512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.74667272" y3="-1.22386" z3="7.48538659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.67708805" y3="-2.32651268" z3="7.53473254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.20457495" y3="-0.92953412" z3="8.44733789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.34282452" y3="-0.63284836" z3="7.34708718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.41276996" y3="0.46890902" z3="7.25609526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.10101507" y3="-0.98640645" z3="6.39806974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.60075459" y3="-0.97993438" z3="8.50001683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.61688372" y3="-0.62466105" z3="8.24525731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.67583485" y3="-2.08085523" z3="8.59150667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.19786707" y3="-0.38734063" z3="9.85203607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.78874946" y3="-0.77943326" z3="10.15669601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.07198137" y3="0.70705475" z3="9.74272123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.21300802" y3="-0.67655017" z3="10.95499109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.89660534" y3="-0.24089629" z3="11.9182117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.33803864" y3="-1.76411473" z3="11.10332439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.20470309" y3="-0.25846103" z3="10.70526558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.27099271" y3="-2.44257921" z3="6.73749262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.45057185" y3="-1.76633481" z3="7.62941343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.64669638" y3="-0.8336076" z3="6.33009354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.20651129" y3="-0.17778182" z3="5.57244381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-2.83427658" y3="2.48746624" z3="5.48542561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-1.77137689" y3="2.21682152" z3="5.61573987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.87478673" y3="3.41593921" z3="4.89061045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.31410537" y3="1.69321226" z3="4.88766679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.52715599" y3="2.68065848" z3="6.83242437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.09655213" y3="3.56569967" z3="7.33322658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.59300679" y3="2.92187244" z3="6.66163947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.43585417" y3="1.50422301" z3="7.80538193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.91933873" y3="1.78792969" z3="8.75741771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.38791843" y3="1.27825002" z3="8.06564025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.16531133" y3="0.24493701" z3="7.36752811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.49586362" y3="-0.6075411" z3="8.25102084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.85809005" y3="0.40504722" z3="6.51074425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s32s45;s45;/rC:-5.7808,-2.8169,2.0334;-6.2634,-2.7573,1.0429;-6.0532,-3.7891,2.4825;-4.6893,-2.8193,1.8655;-6.2207,-1.6583,2.9276;-7.3247,-1.6299,2.9627;-5.9056,-.7005,2.4716;-5.6987,-1.7338,4.3646;-6.0508,-2.662,4.8464;-6.1354,-.903,4.9486;-4.1731,-1.6714,4.4718;-3.7747,-.7828,3.9502;-3.7239,-2.5485,3.9677;-3.6587,-1.6866,5.8871;-1.7467,-1.2239,7.4854;-1.6771,-2.3265,7.5347;-2.2046,-.9295,8.4473;-.3428,-.6328,7.3471;-.4128,.4689,7.2561;.101,-.9864,6.3981;.6008,-.9799,8.5;1.6169,-.6247,8.2453;.6758,-2.0809,8.5915;.1979,-.3873,9.852;-.7887,-.7794,10.1567;.072,.7071,9.7427;1.213,-.6766,10.955;.8966,-.2409,11.9182;1.338,-1.7641,11.1033;2.2047,-.2585,10.7053;-4.271,-2.4426,6.7375;-4.4506,-1.7663,7.6294;-2.6467,-.8336,6.3301;-2.2065,-.1778,5.5724;-2.8343,2.4875,5.4854;-1.7714,2.2168,5.6157;-2.8748,3.4159,4.8906;-3.3141,1.6932,4.8877;-3.5272,2.6807,6.8324;-3.0966,3.5657,7.3332;-4.593,2.9219,6.6616;-3.4359,1.5042,7.8054;-3.9193,1.7879,8.7574;-2.3879,1.2783,8.0656;-4.1653,.2449,7.3675;-4.4959,-.6075,8.251;-4.8581,.405,6.5107;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261683887366</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">0.000265106946 0.000055647205 0.022945135715 0.008418214787</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001697428174 0.001131618783</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.125902649 0.000059079 0.000100181 0.000123608 0.000162707 0.000284390 0.000368626 0.000771283 0.000954042 0.001214978 0.001581914 0.002184639 0.002828609 0.003135449 0.003713156 0.003947284 0.005075629 0.006006300 0.006604525 0.007124221 0.007628594 0.010832515 0.013544759 0.014242451 0.015419304 0.018879491 0.019819803 0.025491039 0.026758174 0.029671233 0.032155798 0.032738249 0.033993669 0.034809332 0.035951255 0.039808840 0.043629726 0.045873026 0.046504953 0.049712148 0.051478820 0.052110248 0.053042111 0.053173712 0.053840654 0.055710710 0.057268907 0.058681519 0.060499721 0.065771844 0.066841634 0.069575384 0.073146476 0.073606641 0.075904567 0.076449928 0.079356699 0.080724190 0.081494539 0.086940379 0.090892514 0.092363202 0.099317672 0.101918420 0.110228782 0.110622933 0.112450001 0.113527353 0.115948088 0.116952909 0.122448473 0.129225076 0.132049536 0.136044924 0.138440331 0.144009159 0.148251483 0.149649324 0.157247470 0.166550021 0.167848408 0.177554484 0.180881827 0.185531178 0.196754244 0.199095669 0.205645824 0.215864664 0.223951907 0.230451533 0.264771154 0.274272958 0.296485417 0.297041535 0.349532056 0.363876581 0.397301842 0.420440807 0.477192564 0.524378618 0.537526398 0.586884275 0.608498206 0.622278840 0.631902200 0.708016951 0.754261777 0.755703290 0.758723767 0.767865664 0.778990866 0.780011480 0.787113334 0.793302782 0.796086333 0.796854950 0.808851639 0.818157055 0.825054790 0.839449041 0.843779112 0.847890520 0.857077489 0.867033460 0.877851700 0.892417660 0.902767082 0.910433886 0.913274107 0.919977923 0.928789279 0.937704447 1.058854073 1.092153554 1.280435195</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.79601509" y3="-2.80994606" z3="2.03501016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.28021858" y3="-2.74654886" z3="1.04563843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.07609871" y3="-3.77917992" z3="2.48549611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.70526866" y3="-2.8223354" z3="1.86470579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-6.22322324" y3="-1.64693643" z3="2.92904729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-7.32655919" y3="-1.60881862" z3="2.96719265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.90111114" y3="-0.69236702" z3="2.47120172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.69772851" y3="-1.7256852" z3="4.36452875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-6.05643794" y3="-2.65025216" z3="4.84837336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-6.12540795" y3="-0.89041658" z3="4.94875394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.17111773" y3="-1.67645474" z3="4.46718449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.76652061" y3="-0.79188895" z3="3.94359544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.73149062" y3="-2.55838936" z3="3.96281614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.65370172" y3="-1.69482343" z3="5.88149744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.74071232" y3="-1.23253475" z3="7.47918894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.66606287" y3="-2.3350189" z3="7.5244272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.20105736" y3="-0.94387559" z3="8.4416813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.33939605" y3="-0.63437791" z3="7.34476681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.41473834" y3="0.46679231" z3="7.25094037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.11001583" y3="-0.98775601" z3="6.3982492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.60141055" y3="-0.97329828" z3="8.50248333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.6170067" y3="-0.61486207" z3="8.25017778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.68066436" y3="-2.07351615" z3="8.59870202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.1909523" y3="-0.37680382" z3="9.8505424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.79526119" y3="-0.77146455" z3="10.15298494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.06117404" y3="0.71659461" z3="9.73613628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.20277399" y3="-0.65727993" z3="10.95882876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.88057532" y3="-0.21904694" z3="11.91891898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.33177737" y3="-1.74364014" z3="11.11222143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.19364835" y3="-0.23604619" z3="10.7114844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.26417533" y3="-2.45322197" z3="6.7308597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.44443057" y3="-1.77819002" z3="7.6242572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.64188599" y3="-0.84174057" z3="6.32512069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.20283278" y3="-0.18446266" z3="5.56810593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-2.82743628" y3="2.48087231" z3="5.49023191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-1.76475313" y3="2.20971344" z3="5.6212071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.86706778" y3="3.41086462" z3="4.89774704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.30659957" y3="1.68818457" z3="4.8898536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.5219807" y3="2.67079371" z3="6.83685527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.0919499" y3="3.55461062" z3="7.34030941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.5875997" y3="2.91250392" z3="6.66530363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.43206743" y3="1.49213822" z3="7.80726815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.91700927" y3="1.77375356" z3="8.75918062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.38461455" y3="1.26550198" z3="8.06881407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.16066481" y3="0.23372703" z3="7.3658652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.49047108" y3="-0.62127374" z3="8.24758301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.85381617" y3="0.39573931" z3="6.51001347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s32s45;s45;/rC:-5.796,-2.8099,2.035;-6.2802,-2.7465,1.0456;-6.0761,-3.7792,2.4855;-4.7053,-2.8223,1.8647;-6.2232,-1.6469,2.929;-7.3266,-1.6088,2.9672;-5.9011,-.6924,2.4712;-5.6977,-1.7257,4.3645;-6.0564,-2.6503,4.8484;-6.1254,-.8904,4.9488;-4.1711,-1.6765,4.4672;-3.7665,-.7919,3.9436;-3.7315,-2.5584,3.9628;-3.6537,-1.6948,5.8815;-1.7407,-1.2325,7.4792;-1.6661,-2.335,7.5244;-2.2011,-.9439,8.4417;-.3394,-.6344,7.3448;-.4147,.4668,7.2509;.11,-.9878,6.3982;.6014,-.9733,8.5025;1.617,-.6149,8.2502;.6807,-2.0735,8.5987;.191,-.3768,9.8505;-.7953,-.7715,10.153;.0612,.7166,9.7361;1.2028,-.6573,10.9588;.8806,-.219,11.9189;1.3318,-1.7436,11.1122;2.1936,-.236,10.7115;-4.2642,-2.4532,6.7309;-4.4444,-1.7782,7.6243;-2.6419,-.8417,6.3251;-2.2028,-.1845,5.5681;-2.8274,2.4809,5.4902;-1.7648,2.2097,5.6212;-2.8671,3.4109,4.8977;-3.3066,1.6882,4.8899;-3.522,2.6708,6.8369;-3.0919,3.5546,7.3403;-4.5876,2.9125,6.6653;-3.4321,1.4921,7.8073;-3.917,1.7738,8.7592;-2.3846,1.2655,8.0688;-4.1607,.2337,7.3659;-4.4905,-.6213,8.2476;-4.8538,.3957,6.51;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261688400279</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">0.000232372794 0.000046966438 0.031383938541 0.008438667072</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001936543396 0.001291028930</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.125902470 0.000069071 0.000083475 0.000123566 0.000172361 0.000283817 0.000372074 0.000771455 0.000961625 0.001215006 0.001582393 0.002184630 0.002829092 0.003139156 0.003714329 0.003947647 0.005075591 0.006005891 0.006604855 0.007124235 0.007628590 0.010832735 0.013544736 0.014242462 0.015419537 0.018878959 0.019819872 0.025490977 0.026758238 0.029671215 0.032155618 0.032738101 0.033993599 0.034809336 0.035951472 0.039808820 0.043629721 0.045873027 0.046505043 0.049711997 0.051479001 0.052109807 0.053042060 0.053173471 0.053840159 0.055710476 0.057268802 0.058682276 0.060499076 0.065770376 0.066841562 0.069574187 0.073146207 0.073606755 0.075904162 0.076449830 0.079356516 0.080723993 0.081494465 0.086940267 0.090892486 0.092363230 0.099317630 0.101918459 0.110228903 0.110623093 0.112449695 0.113527192 0.115948089 0.116952895 0.122448782 0.129224826 0.132049513 0.136044873 0.138440305 0.144008823 0.148251186 0.149649116 0.157247116 0.166550047 0.167848218 0.177555398 0.180882450 0.185531259 0.196754326 0.199096187 0.205645765 0.215861682 0.223951937 0.230445005 0.264770888 0.274272232 0.296485805 0.297041847 0.349532782 0.363876856 0.397301901 0.420443631 0.477192390 0.524378750 0.537526906 0.586885221 0.608498256 0.622279009 0.631902398 0.708016871 0.754261982 0.755703248 0.758724081 0.767865791 0.778990939 0.780011763 0.787113397 0.793302809 0.796086519 0.796855653 0.808851631 0.818157254 0.825055135 0.839449019 0.843778584 0.847890476 0.857077766 0.867033582 0.877851656 0.892417798 0.902767953 0.910433557 0.913275004 0.919977783 0.928789168 0.937706256 1.058854308 1.092158902 1.280435875</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.81219607" y3="-2.81219625" z3="2.03616854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.2962247" y3="-2.74627246" z3="1.04689124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.10748265" y3="-3.77518586" z3="2.49160909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.72130415" y3="-2.84258185" z3="1.86478823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-6.22110057" y3="-1.63762" z3="2.92507526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-7.32422162" y3="-1.58346917" z3="2.96495116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.88573046" y3="-0.68965834" z3="2.46180709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.69486709" y3="-1.71615856" z3="4.36020437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-6.06062094" y3="-2.63630437" z3="4.84741043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-6.1153333" y3="-0.8754921" z3="4.94182796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.16791184" y3="-1.67850274" z3="4.46158905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.75740948" y3="-0.79724748" z3="3.93719747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.73538059" y3="-2.56398501" z3="3.95779333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.64983667" y3="-1.70015138" z3="5.87561502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.73629085" y3="-1.24089842" z3="7.47415229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.65875654" y3="-2.34325752" z3="7.51570775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.19788594" y3="-0.95673361" z3="8.43731396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.33660645" y3="-0.63853326" z3="7.34247902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.41534714" y3="0.46200168" z3="7.24499332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.11696355" y3="-0.99315054" z3="6.39849649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.60135588" y3="-0.97004057" z3="8.50461027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.61696525" y3="-0.61099076" z3="8.25348638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.68235498" y3="-2.06953802" z3="8.60693852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.18562089" y3="-0.36699338" z3="9.84814726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.80045669" y3="-0.76232485" z3="10.15002767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.05345657" y3="0.72542192" z3="9.72708647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.19483829" y3="-0.63841739" z3="10.961013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.86824435" y3="-0.19600719" z3="11.91770914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32674005" y3="-1.72354311" z3="11.12067973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.18514044" y3="-0.21535312" z3="10.71449874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.26023108" y3="-2.46048259" z3="6.72324511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.44080589" y3="-1.78724629" z3="7.61833637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.63786587" y3="-0.84815236" z3="6.32100077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.19915348" y3="-0.18895154" z3="5.56542266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-2.82612856" y3="2.4786663" z3="5.4979129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-1.76308968" y3="2.20727964" z3="5.62534945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.86735465" y3="3.41063503" z3="4.90860599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.30666435" y3="1.68786085" z3="4.89616298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.51747198" y3="2.66395758" z3="6.84680462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.08573449" y3="3.54546955" z3="7.35286366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.58328812" y3="2.9070942" z3="6.67851417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.42637353" y3="1.48124304" z3="7.81216268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.90993297" y3="1.75888881" z3="8.76601116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.37863574" y3="1.25320986" z3="8.07133639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.15602181" y3="0.2250741" z3="7.36605859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.48663027" y3="-0.63279839" z3="8.24461488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.84881806" y3="0.39077323" z3="6.51068121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s32s45;s45;/rC:-5.8122,-2.8122,2.0362;-6.2962,-2.7463,1.0469;-6.1075,-3.7752,2.4916;-4.7213,-2.8426,1.8648;-6.2211,-1.6376,2.9251;-7.3242,-1.5835,2.965;-5.8857,-.6897,2.4618;-5.6949,-1.7162,4.3602;-6.0606,-2.6363,4.8474;-6.1153,-.8755,4.9418;-4.1679,-1.6785,4.4616;-3.7574,-.7972,3.9372;-3.7354,-2.564,3.9578;-3.6498,-1.7002,5.8756;-1.7363,-1.2409,7.4742;-1.6588,-2.3433,7.5157;-2.1979,-.9567,8.4373;-.3366,-.6385,7.3425;-.4153,.462,7.245;.117,-.9932,6.3985;.6014,-.97,8.5046;1.617,-.611,8.2535;.6824,-2.0695,8.6069;.1856,-.367,9.8481;-.8005,-.7623,10.15;.0535,.7254,9.7271;1.1948,-.6384,10.961;.8682,-.196,11.9177;1.3267,-1.7235,11.1207;2.1851,-.2154,10.7145;-4.2602,-2.4605,6.7232;-4.4408,-1.7872,7.6183;-2.6379,-.8482,6.321;-2.1992,-.189,5.5654;-2.8261,2.4787,5.4979;-1.7631,2.2073,5.6253;-2.8674,3.4106,4.9086;-3.3067,1.6879,4.8962;-3.5175,2.664,6.8468;-3.0857,3.5455,7.3529;-4.5833,2.9071,6.6785;-3.4264,1.4812,7.8122;-3.9099,1.7589,8.766;-2.3786,1.2532,8.0713;-4.156,.2251,7.3661;-4.4866,-.6328,8.2446;-4.8488,.3908,6.5107;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261688770112</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">0.000591115763 0.000147081155 0.028889487797 0.008432283172</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">-0.125902340 -0.000068336 0.000122822 0.000165306 0.000201503 0.000284961 0.000371514 0.000773836 0.001012786 0.001214943 0.001584498 0.002184553 0.002829645 0.003146382 0.003715364 0.003949690 0.005077199 0.006005641 0.006605151 0.007124254 0.007628560 0.010833433 0.013545258 0.014242378 0.015419903 0.018878836 0.019819942 0.025490897 0.026758360 0.029671153 0.032155667 0.032738105 0.033993479 0.034809375 0.035951693 0.039808792 0.043629747 0.045872998 0.046505155 0.049711893 0.051478878 0.052109219 0.053045153 0.053173120 0.053839734 0.055710353 0.057268638 0.058691253 0.060499760 0.065769857 0.066841918 0.069573580 0.073146704 0.073607004 0.075904154 0.076449795 0.079356154 0.080723966 0.081494271 0.086940188 0.090892468 0.092363277 0.099317573 0.101918482 0.110228951 0.110624235 0.112450869 0.113526912 0.115948106 0.116953064 0.122449304 0.129224979 0.132049566 0.136045277 0.138440342 0.144008591 0.148252374 0.149648978 0.157247775 0.166550040 0.167854194 0.177556785 0.180883006 0.185532063 0.196757189 0.199096131 0.205646648 0.215878990 0.223953212 0.230456827 0.264779290 0.274271839 0.296485977 0.297044112 0.349544596 0.363883940 0.397302956 0.420451428 0.477193290 0.524378708 0.537527043 0.586885891 0.608498401 0.622279070 0.631902803 0.708017312 0.754262028 0.755705591 0.758724111 0.767865918 0.778990951 0.780011851 0.787113455 0.793303207 0.796087046 0.796855861 0.808851653 0.818157237 0.825055498 0.839448977 0.843789387 0.847890990 0.857079990 0.867048426 0.877851724 0.892417826 0.902783069 0.910434970 0.913275111 0.919977969 0.928792950 0.937708397 1.058854274 1.092158435 1.280434917</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.81722128" y3="-2.80005952" z3="2.03302744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.30594937" y3="-2.73344293" z3="1.04582634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.10230807" y3="-3.7655791" z3="2.48587763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.72852835" y3="-2.82131933" z3="1.85756183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-6.22998547" y3="-1.63436748" z3="2.92784334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-7.33187051" y3="-1.5868417" z3="2.97034078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.90241924" y3="-0.68368772" z3="2.46804028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.69906367" y3="-1.71700735" z3="4.3613262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-6.06328192" y3="-2.63789417" z3="4.84701481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-6.11744075" y3="-0.87816843" z3="4.94630788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.17201644" y3="-1.68072816" z3="4.45876603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.76210197" y3="-0.79905762" z3="3.93509778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.74196446" y3="-2.56540667" z3="3.95182846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.650243" y3="-1.70610759" z3="5.87164432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.73288896" y3="-1.25128914" z3="7.46744328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.65178896" y3="-2.35364119" z3="7.50425573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.19568925" y3="-0.97261293" z3="8.43172447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.33489332" y3="-0.64375107" z3="7.33862856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.41766085" y3="0.45613881" z3="7.23623604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.12375449" y3="-1.00057295" z3="6.39774532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.59987835" y3="-0.96614146" z3="8.50621586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.61599257" y3="-0.60758087" z3="8.25615367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.68199005" y3="-2.06487534" z3="8.61659544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.17866671" y3="-0.35370154" z3="9.84408988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.80850057" y3="-0.74713622" z3="10.14500497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.04650707" y3="0.7377836" z3="9.71465269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.18367071" y3="-0.61653423" z3="10.96309365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.85305534" y3="-0.1671177" z3="11.91529205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.31541666" y3="-1.70037915" z3="11.13138371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.17479444" y3="-0.19495424" z3="10.71740305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.25956307" y3="-2.4674365" z3="6.719103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.43802471" y3="-1.79522433" z3="7.61571442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.63602805" y3="-0.85617343" z3="6.31646266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.19803936" y3="-0.19644465" z3="5.56098293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-2.8134795" y3="2.47205294" z3="5.50429513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-1.75143203" y3="2.19712959" z3="5.63242024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.85117707" y3="3.40575093" z3="4.91755215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.29544772" y3="1.68430953" z3="4.89965667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.50603985" y3="2.65572132" z3="6.85279452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.07266456" y3="3.53495581" z3="7.36141391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.57105082" y3="2.90192954" z3="6.68379997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.41913493" y3="1.47074275" z3="7.81573603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.90322934" y3="1.74766271" z3="8.76942507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.37238655" y3="1.2395598" z3="8.07604303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.15116872" y3="0.21712398" z3="7.3668387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.48173634" y3="-0.64249935" z3="8.24375354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.84479142" y3="0.38621001" z3="6.51293839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s32s45;s45;/rC:-5.8172,-2.8001,2.033;-6.3059,-2.7334,1.0458;-6.1023,-3.7656,2.4859;-4.7285,-2.8213,1.8576;-6.23,-1.6344,2.9278;-7.3319,-1.5868,2.9703;-5.9024,-.6837,2.468;-5.6991,-1.717,4.3613;-6.0633,-2.6379,4.847;-6.1174,-.8782,4.9463;-4.172,-1.6807,4.4588;-3.7621,-.7991,3.9351;-3.742,-2.5654,3.9518;-3.6502,-1.7061,5.8716;-1.7329,-1.2513,7.4674;-1.6518,-2.3536,7.5043;-2.1957,-.9726,8.4317;-.3349,-.6438,7.3386;-.4177,.4561,7.2362;.1238,-1.0006,6.3977;.5999,-.9661,8.5062;1.616,-.6076,8.2562;.682,-2.0649,8.6166;.1787,-.3537,9.8441;-.8085,-.7471,10.145;.0465,.7378,9.7147;1.1837,-.6165,10.9631;.8531,-.1671,11.9153;1.3154,-1.7004,11.1314;2.1748,-.195,10.7174;-4.2596,-2.4674,6.7191;-4.438,-1.7952,7.6157;-2.636,-.8562,6.3165;-2.198,-.1964,5.561;-2.8135,2.4721,5.5043;-1.7514,2.1971,5.6324;-2.8512,3.4058,4.9176;-3.2954,1.6843,4.8997;-3.506,2.6557,6.8528;-3.0727,3.535,7.3614;-4.5711,2.9019,6.6838;-3.4191,1.4707,7.8157;-3.9032,1.7477,8.7694;-2.3724,1.2396,8.076;-4.1512,.2171,7.3668;-4.4817,-.6425,8.2438;-4.8448,.3862,6.5129;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261684486788</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">0.001239404988 0.000273157776 0.030088395902 0.008441825992</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">-0.125902454 -0.000175444 0.000122839 0.000165084 0.000232357 0.000310980 0.000409120 0.000773784 0.001108145 0.001215894 0.001587077 0.002188755 0.002829739 0.003159802 0.003722330 0.003950910 0.005084774 0.006005550 0.006605234 0.007124229 0.007628984 0.010839006 0.013547962 0.014242634 0.015420549 0.018879669 0.019820666 0.025491073 0.026758263 0.029671193 0.032155667 0.032738883 0.033994515 0.034809335 0.035951613 0.039808762 0.043629778 0.045873007 0.046505305 0.049712470 0.051480070 0.052109603 0.053061442 0.053173158 0.053842280 0.055715278 0.057268973 0.058729205 0.060512334 0.065781102 0.066848803 0.069587224 0.073152656 0.073608284 0.075906907 0.076450047 0.079356913 0.080723684 0.081494621 0.086940181 0.090892570 0.092363267 0.099317745 0.101918463 0.110231529 0.110627981 0.112463488 0.113526626 0.115948151 0.116953594 0.122451134 0.129229221 0.132049562 0.136048311 0.138441049 0.144018475 0.148263115 0.149648980 0.157246844 0.166550177 0.167891642 0.177559910 0.180885435 0.185535651 0.196757138 0.199096604 0.205650014 0.216052655 0.223963465 0.230607422 0.264837335 0.274291632 0.296486097 0.297046084 0.349593417 0.363922878 0.397303996 0.420471047 0.477194634 0.524379272 0.537527418 0.586885962 0.608498460 0.622279179 0.631903496 0.708020055 0.754263514 0.755716689 0.758725616 0.767866566 0.778991006 0.780011909 0.787113503 0.793303271 0.796097676 0.796858456 0.808851648 0.818157211 0.825056163 0.839449243 0.843894213 0.847894413 0.857091476 0.867172276 0.877852657 0.892418324 0.902854325 0.910435611 0.913279074 0.919979600 0.928826590 0.937708282 1.058856229 1.092159977 1.280435544</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.82854979" y3="-2.79768136" z3="2.02891403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.31621166" y3="-2.72399806" z3="1.04196164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.12740191" y3="-3.76132698" z3="2.48061072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.73830228" y3="-2.83368199" z3="1.85286389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-6.22755578" y3="-1.62496359" z3="2.92503446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-7.33045879" y3="-1.56368221" z3="2.96828411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.88737337" y3="-0.67671911" z3="2.46582619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.69799681" y3="-1.71401836" z3="4.35827812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-6.0682373" y3="-2.63417914" z3="4.84200775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-6.11176452" y3="-0.8733951" z3="4.94484723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.17029098" y3="-1.68636114" z3="4.45587245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.7555625" y3="-0.80672654" z3="3.93188728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.74512911" y3="-2.57412579" z3="3.94940128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.64953974" y3="-1.71338072" z3="5.86876704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.73207548" y3="-1.25848403" z3="7.46502539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.64821557" y3="-2.36062547" z3="7.5000167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.19460461" y3="-0.98253639" z3="8.43003769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.33586919" y3="-0.64747349" z3="7.33565513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.42154044" y3="0.45163565" z3="7.22832914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.12470555" y3="-1.00672733" z3="6.39696342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.59779382" y3="-0.96194049" z3="8.50575675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.61433514" y3="-0.60702515" z3="8.2530936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.67790134" y3="-2.05977496" z3="8.62538823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.17717823" y3="-0.33767867" z3="9.83795746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.81189592" y3="-0.72459476" z3="10.14059671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.04998818" y3="0.7531759" z3="9.69951212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.17906641" y3="-0.59586474" z3="10.96017124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.84962863" y3="-0.1370293" z3="11.90793132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.3052941" y3="-1.67872439" z3="11.13796656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.17217337" y3="-0.18104112" z3="10.71188721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.25911034" y3="-2.47627102" z3="6.71462797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.43835574" y3="-1.8055398" z3="7.61228718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.63663194" y3="-0.8632099" z3="6.31496369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.1991793" y3="-0.20231887" z3="5.56022738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-2.80244063" y3="2.46713009" z3="5.51629618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-1.7416972" y3="2.1888537" z3="5.64819534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.83490239" y3="3.40320025" z3="4.93297608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.28381605" y3="1.68298756" z3="4.90648753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.50060199" y3="2.64751528" z3="6.86237687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.06838451" y3="3.5247542" z3="7.37539398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.56456967" y3="2.89546491" z3="6.68957573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.41908446" y3="1.45990373" z3="7.82251922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.90620977" y3="1.73529727" z3="8.77511267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.37375972" y3="1.22653922" z3="8.08634057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.15125079" y3="0.20817378" z3="7.36897539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.48243075" y3="-0.65421262" z3="8.24300517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.84454781" y3="0.38001838" z3="6.51514598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s32s45;s45;/rC:-5.8285,-2.7977,2.0289;-6.3162,-2.724,1.042;-6.1274,-3.7613,2.4806;-4.7383,-2.8337,1.8529;-6.2276,-1.625,2.925;-7.3305,-1.5637,2.9683;-5.8874,-.6767,2.4658;-5.698,-1.714,4.3583;-6.0682,-2.6342,4.842;-6.1118,-.8734,4.9448;-4.1703,-1.6864,4.4559;-3.7556,-.8067,3.9319;-3.7451,-2.5741,3.9494;-3.6495,-1.7134,5.8688;-1.7321,-1.2585,7.465;-1.6482,-2.3606,7.5;-2.1946,-.9825,8.43;-.3359,-.6475,7.3357;-.4215,.4516,7.2283;.1247,-1.0067,6.397;.5978,-.9619,8.5058;1.6143,-.607,8.2531;.6779,-2.0598,8.6254;.1772,-.3377,9.838;-.8119,-.7246,10.1406;.05,.7532,9.6995;1.1791,-.5959,10.9602;.8496,-.137,11.9079;1.3053,-1.6787,11.138;2.1722,-.181,10.7119;-4.2591,-2.4763,6.7146;-4.4384,-1.8055,7.6123;-2.6366,-.8632,6.315;-2.1992,-.2023,5.5602;-2.8024,2.4671,5.5163;-1.7417,2.1889,5.6482;-2.8349,3.4032,4.933;-3.2838,1.683,4.9065;-3.5006,2.6475,6.8624;-3.0684,3.5248,7.3754;-4.5646,2.8955,6.6896;-3.4191,1.4599,7.8225;-3.9062,1.7353,8.7751;-2.3738,1.2265,8.0863;-4.1513,.2082,7.369;-4.4824,-.6542,8.243;-4.8445,.38,6.5151;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261684711007</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">0.000886597132 0.000198010324 0.032498670174 0.008533141467</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">-0.125902293 -0.000113106 0.000125397 0.000165674 0.000231195 0.000311363 0.000456935 0.000774070 0.001153015 0.001221008 0.001593411 0.002191954 0.002829739 0.003184521 0.003739208 0.003951713 0.005091699 0.006011158 0.006605254 0.007124184 0.007629675 0.010842258 0.013551926 0.014242888 0.015420602 0.018881336 0.019821253 0.025491139 0.026758589 0.029671535 0.032155562 0.032740903 0.033995850 0.034809338 0.035951843 0.039808768 0.043629929 0.045873036 0.046505538 0.049712909 0.051480557 0.052110336 0.053077694 0.053173048 0.053845816 0.055715230 0.057269157 0.058765139 0.060524341 0.065793937 0.066852610 0.069607620 0.073155769 0.073608121 0.075919235 0.076452517 0.079359433 0.080724569 0.081495532 0.086940619 0.090892798 0.092364206 0.099318022 0.101918476 0.110233961 0.110631688 0.112470842 0.113526417 0.115948158 0.116954637 0.122451762 0.129232482 0.132050621 0.136051797 0.138442317 0.144035051 0.148284225 0.149649175 0.157249449 0.166550750 0.167912751 0.177559886 0.180886059 0.185542683 0.196759511 0.199100181 0.205653480 0.216155873 0.223972238 0.230801078 0.264894538 0.274303687 0.296486533 0.297046110 0.349674191 0.363955662 0.397304045 0.420486215 0.477196985 0.524381411 0.537529094 0.586887378 0.608498494 0.622280265 0.631911496 0.708035158 0.754265123 0.755725305 0.758730769 0.767867307 0.778991264 0.780012861 0.787113652 0.793303517 0.796113821 0.796859144 0.808851952 0.818158424 0.825057764 0.839449063 0.843994996 0.847895396 0.857098591 0.867247410 0.877855416 0.892418702 0.902963822 0.910448821 0.913279156 0.919986812 0.928826691 0.937708866 1.058867638 1.092159911 1.280451396</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.81773387" y3="-2.80346473" z3="2.03264113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.30440408" y3="-2.73486167" z3="1.04479256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.1100701" y3="-3.76799326" z3="2.48562307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.72765772" y3="-2.83168412" z3="1.85846018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-6.22586209" y3="-1.63296519" z3="2.92621341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-7.32862649" y3="-1.57948176" z3="2.96781493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.89200134" y3="-0.68353703" z3="2.4658574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.69736741" y3="-1.71639866" z3="4.360286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-6.06389095" y3="-2.6370944" z3="4.84556858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-6.11543223" y3="-0.8765869" z3="4.94477087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.17009432" y3="-1.68189185" z3="4.45939349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.75855125" y3="-0.800949" z3="3.93527052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.74040465" y3="-2.56788228" z3="3.95387908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.65021523" y3="-1.70602179" z3="5.87273751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.7342508" y3="-1.24911228" z3="7.46956301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.6536146" y3="-2.35139341" z3="7.50776993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.19637606" y3="-0.96905502" z3="8.43365321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.33618153" y3="-0.6425141" z3="7.33922012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.41820155" y3="0.45737786" z3="7.23734482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.12087193" y3="-0.99910452" z3="6.39769917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.5996196" y3="-0.96624312" z3="8.50513579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.61573531" y3="-0.6088581" z3="8.2536204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.68033023" y3="-2.06500482" z3="8.61514822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.18121389" y3="-0.35379762" z3="9.84353758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.8063341" y3="-0.7454652" z3="10.14545286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.05127386" y3="0.73791751" z3="9.71476278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.18682348" y3="-0.6192607" z3="10.96085749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.85862652" y3="-0.16952797" z3="11.91348146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.3161211" y3="-1.70336887" z3="11.12862081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.17850922" y3="-0.19984239" z3="10.7138633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.26004589" y3="-2.46733302" z3="6.7198619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.43948051" y3="-1.79509963" z3="7.61615681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.63739672" y3="-0.85505769" z3="6.31804844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.19932054" y3="-0.19532303" z3="5.56262613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-2.81436637" y3="2.47275723" z3="5.50548331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-1.7524371" y3="2.19804124" z3="5.63510904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.85137348" y3="3.40640319" z3="4.9186123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.29538288" y3="1.6848877" z3="4.90026899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.50885344" y3="2.65640617" z3="6.85299184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.07673211" y3="3.53605308" z3="7.36189455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.57376759" y3="2.90189157" z3="6.68252196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.42243479" y3="1.47184642" z3="7.81643747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.90761822" y3="1.74894493" z3="8.76953988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.37587515" y3="1.24126283" z3="8.07787547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.15342722" y3="0.21768024" z3="7.36749182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.48403035" y3="-0.6420227" z3="8.24430319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.84679643" y3="0.38606412" z3="6.5130891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s32s45;s45;/rC:-5.8177,-2.8035,2.0326;-6.3044,-2.7349,1.0448;-6.1101,-3.768,2.4856;-4.7277,-2.8317,1.8585;-6.2259,-1.633,2.9262;-7.3286,-1.5795,2.9678;-5.892,-.6835,2.4659;-5.6974,-1.7164,4.3603;-6.0639,-2.6371,4.8456;-6.1154,-.8766,4.9448;-4.1701,-1.6819,4.4594;-3.7586,-.8009,3.9353;-3.7404,-2.5679,3.9539;-3.6502,-1.706,5.8727;-1.7343,-1.2491,7.4696;-1.6536,-2.3514,7.5078;-2.1964,-.9691,8.4337;-.3362,-.6425,7.3392;-.4182,.4574,7.2373;.1209,-.9991,6.3977;.5996,-.9662,8.5051;1.6157,-.6089,8.2536;.6803,-2.065,8.6151;.1812,-.3538,9.8435;-.8063,-.7455,10.1455;.0513,.7379,9.7148;1.1868,-.6193,10.9609;.8586,-.1695,11.9135;1.3161,-1.7034,11.1286;2.1785,-.1998,10.7139;-4.26,-2.4673,6.7199;-4.4395,-1.7951,7.6162;-2.6374,-.8551,6.318;-2.1993,-.1953,5.5626;-2.8144,2.4728,5.5055;-1.7524,2.198,5.6351;-2.8514,3.4064,4.9186;-3.2954,1.6849,4.9003;-3.5089,2.6564,6.853;-3.0767,3.5361,7.3619;-4.5738,2.9019,6.6825;-3.4224,1.4718,7.8164;-3.9076,1.7489,8.7695;-2.3759,1.2413,8.0779;-4.1534,.2177,7.3675;-4.484,-.642,8.2443;-4.8468,.3861,6.5131;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261689627221</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">0.000270171587 0.000050191832 0.026780436844 0.008479323238</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001665608160 0.001110405440</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.125902816 -0.000062206 0.000046266 0.000126683 0.000176665 0.000279596 0.000407674 0.000774321 0.001001368 0.001220009 0.001600173 0.002192089 0.002829694 0.003200843 0.003756352 0.003952050 0.005097965 0.006022498 0.006605046 0.007124121 0.007633763 0.010849180 0.013559829 0.014243273 0.015420485 0.018883727 0.019823086 0.025491531 0.026759397 0.029672300 0.032155630 0.032744318 0.033999424 0.034809727 0.035952335 0.039808852 0.043630445 0.045873077 0.046506100 0.049714245 0.051483927 0.052115820 0.053107155 0.053173261 0.053853203 0.055718919 0.057269569 0.058813397 0.060545625 0.065814807 0.066854901 0.069642580 0.073159993 0.073607187 0.075936281 0.076456447 0.079369280 0.080726228 0.081495219 0.086941304 0.090892693 0.092365064 0.099318612 0.101918557 0.110238066 0.110635695 0.112483994 0.113527634 0.115948036 0.116956407 0.122453231 0.129235777 0.132052051 0.136055721 0.138443884 0.144063560 0.148310568 0.149648995 0.157253071 0.166551645 0.167940989 0.177558751 0.180886850 0.185551584 0.196761505 0.199105580 0.205656124 0.216251976 0.223976634 0.231145020 0.264948348 0.274321139 0.296487756 0.297051739 0.349776627 0.363985795 0.397304000 0.420499606 0.477199983 0.524383470 0.537532774 0.586890536 0.608498620 0.622281822 0.631922064 0.708056794 0.754267053 0.755735284 0.758735382 0.767869119 0.778992127 0.780013364 0.787114369 0.793303711 0.796130499 0.796859920 0.808852165 0.818160379 0.825063367 0.839449487 0.844100449 0.847896785 0.857104802 0.867312391 0.877859207 0.892418996 0.903072018 0.910458318 0.913279283 0.919991961 0.928826389 0.937710506 1.058879379 1.092160707 1.280471580</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.81182194" y3="-2.8161615" z3="2.03682846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.28716805" y3="-2.75133054" z3="1.04350882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.12041208" y3="-3.77281794" z3="2.49646347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.72100672" y3="-2.85846455" z3="1.87457151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-6.21483768" y3="-1.63246043" z3="2.91449512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-7.31672996" y3="-1.56929469" z3="2.94850011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.86967923" y3="-0.69114472" z3="2.44540032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.69534739" y3="-1.7047153" z3="4.35253092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-6.07158832" y3="-2.61817243" z3="4.84535667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-6.11031872" y3="-0.8552199" z3="4.92611079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.16787174" y3="-1.68045269" z3="4.45872037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.74739366" y3="-0.80469724" z3="3.93255429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.74209987" y3="-2.57228569" z3="3.95940854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.653255" y3="-1.70311498" z3="5.87403089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.7392773" y3="-1.24673568" z3="7.47426289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.66359312" y3="-2.34910752" z3="7.51572127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.19844953" y3="-0.96192031" z3="8.43835606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.33891186" y3="-0.64662049" z3="7.33919952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.41688073" y3="0.45350443" z3="7.23624283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.11359568" y3="-1.00636472" z3="6.39662126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.59962795" y3="-0.97294398" z3="8.50242557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.61707744" y3="-0.62362448" z3="8.24535666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.67329318" y3="-2.07190002" z3="8.61599496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.19140191" y3="-0.35272597" z3="9.84041059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.79858333" y3="-0.7344625" z3="10.14688977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.07079857" y3="0.73980134" z3="9.70849812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.19869853" y3="-0.62373664" z3="10.95526504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.87833271" y3="-0.16693992" z3="11.90736468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.31830305" y3="-1.70851261" z3="11.12690385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.19352205" y3="-0.21508411" z3="10.7029222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.26539686" y3="-2.46461527" z3="6.71922784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.44517686" y3="-1.79393411" z3="7.61617179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.64152528" y3="-0.85197292" z3="6.32233411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.20228161" y3="-0.19182193" z3="5.56787695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-2.82473645" y3="2.47837563" z3="5.51126505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-1.7620914" y3="2.20611117" z3="5.64023875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.8642539" y3="3.41234523" z3="4.92502856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.30414066" y3="1.68971588" z3="4.90582221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.51897103" y3="2.65932642" z3="6.85925208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.08862128" y3="3.53937845" z3="7.3689994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.58452681" y3="2.90261959" z3="6.68958168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.42926889" y3="1.4735891" z3="7.82097122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.91372789" y3="1.74835454" z3="8.77524215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.38183142" y3="1.24429344" z3="8.08045156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.15892354" y3="0.21903567" z3="7.3703569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.49003225" y3="-0.64155582" z3="8.24616502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.85140275" y3="0.387798" z3="6.51545104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s32s45;s45;/rC:-5.8118,-2.8162,2.0368;-6.2872,-2.7513,1.0435;-6.1204,-3.7728,2.4965;-4.721,-2.8585,1.8746;-6.2148,-1.6325,2.9145;-7.3167,-1.5693,2.9485;-5.8697,-.6911,2.4454;-5.6953,-1.7047,4.3525;-6.0716,-2.6182,4.8454;-6.1103,-.8552,4.9261;-4.1679,-1.6805,4.4587;-3.7474,-.8047,3.9326;-3.7421,-2.5723,3.9594;-3.6533,-1.7031,5.874;-1.7393,-1.2467,7.4743;-1.6636,-2.3491,7.5157;-2.1984,-.9619,8.4384;-.3389,-.6466,7.3392;-.4169,.4535,7.2362;.1136,-1.0064,6.3966;.5996,-.9729,8.5024;1.6171,-.6236,8.2454;.6733,-2.0719,8.616;.1914,-.3527,9.8404;-.7986,-.7345,10.1469;.0708,.7398,9.7085;1.1987,-.6237,10.9553;.8783,-.1669,11.9074;1.3183,-1.7085,11.1269;2.1935,-.2151,10.7029;-4.2654,-2.4646,6.7192;-4.4452,-1.7939,7.6162;-2.6415,-.852,6.3223;-2.2023,-.1918,5.5679;-2.8247,2.4784,5.5113;-1.7621,2.2061,5.6402;-2.8643,3.4123,4.925;-3.3041,1.6897,4.9058;-3.519,2.6593,6.8593;-3.0886,3.5394,7.369;-4.5845,2.9026,6.6896;-3.4293,1.4736,7.821;-3.9137,1.7484,8.7752;-2.3818,1.2443,8.0805;-4.1589,.219,7.3704;-4.49,-.6416,8.2462;-4.8514,.3878,6.5155;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261686597674</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">0.000865189549 0.000180573305 0.031479183885 0.008456173968</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">-0.125902714 -0.000000883 0.000100988 0.000127147 0.000180903 0.000306576 0.000408816 0.000778984 0.001009261 0.001225640 0.001603469 0.002192167 0.002830093 0.003214875 0.003773809 0.003952753 0.005100229 0.006026457 0.006605225 0.007124134 0.007635943 0.010849915 0.013561288 0.014243653 0.015420813 0.018884384 0.019823255 0.025491508 0.026759702 0.029672305 0.032155841 0.032744749 0.033999529 0.034810644 0.035952267 0.039808879 0.043630585 0.045873081 0.046507305 0.049714498 0.051484161 0.052116390 0.053109610 0.053173350 0.053853483 0.055720870 0.057269968 0.058819928 0.060544764 0.065818788 0.066854533 0.069642134 0.073161412 0.073607418 0.075940390 0.076456279 0.079370379 0.080731202 0.081495528 0.086941284 0.090892703 0.092365123 0.099318631 0.101918561 0.110238038 0.110635886 0.112484587 0.113528725 0.115948150 0.116956792 0.122453565 0.129236773 0.132053239 0.136058492 0.138443913 0.144065951 0.148313638 0.149650298 0.157254652 0.166551816 0.167940932 0.177566958 0.180889798 0.185559219 0.196781761 0.199105630 0.205656929 0.216261162 0.223978610 0.231148525 0.264949195 0.274321996 0.296497659 0.297051850 0.349803782 0.363990442 0.397304343 0.420513017 0.477200197 0.524383459 0.537534444 0.586892958 0.608499954 0.622281793 0.631927565 0.708056947 0.754267915 0.755735415 0.758736382 0.767869068 0.778992649 0.780017894 0.787114377 0.793305507 0.796134324 0.796862421 0.808852695 0.818161111 0.825064215 0.839449524 0.844104533 0.847897515 0.857108056 0.867342201 0.877859400 0.892419172 0.903133316 0.910458915 0.913285152 0.919997127 0.928857684 0.937741137 1.058887626 1.092169608 1.280471859</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.80707305" y3="-2.82476687" z3="2.03829864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.28595308" y3="-2.76360172" z3="1.04592929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.10982371" y3="-3.78201921" z3="2.4993542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.71578772" y3="-2.86305089" z3="1.87270766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-6.21337585" y3="-1.64185952" z3="2.9164945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-7.31619535" y3="-1.5821436" z3="2.95172486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.87234099" y3="-0.69947615" z3="2.44729309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.69231048" y3="-1.71186569" z3="4.3542139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-6.05886182" y3="-2.62899093" z3="4.84501597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-6.115046" y3="-0.86855211" z3="4.92925637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.16644905" y3="-1.67283784" z3="4.46124436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.75540997" y3="-0.79166264" z3="3.93811829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.73140688" y3="-2.55740258" z3="3.95905542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.65238589" y3="-1.69428493" z3="5.87676907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.74052297" y3="-1.23690336" z3="7.47783263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.66743828" y3="-2.33958758" z3="7.52083909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.1997579" y3="-0.949519" z3="8.44127626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.33839505" y3="-0.64053405" z3="7.34314514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.41256988" y3="0.46040981" z3="7.24593798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.11133417" y3="-0.99722014" z3="6.39802388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.60087278" y3="-0.97649984" z3="8.50294176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.61853657" y3="-0.6261833" z3="8.24757768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.6734357" y3="-2.07638643" z3="8.60759331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.19467796" y3="-0.36683318" z3="9.84646292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.79507498" y3="-0.75072038" z3="10.15131285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.07445223" y3="0.72669438" z3="9.72375438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.20346082" y3="-0.64756408" z3="10.95738259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.88526896" y3="-0.1984191" z3="11.91375107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32226859" y3="-1.73368811" z3="11.11990047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.19820109" y3="-0.23765337" z3="10.70666099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.26447902" y3="-2.45520146" z3="6.72270507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.44449553" y3="-1.78385669" z3="7.61887973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.64145466" y3="-0.84240578" z3="6.32466788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.20188078" y3="-0.1823683" z3="5.57029827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-2.83532191" y3="2.48433331" z3="5.50080237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-1.77140024" y3="2.21565429" z3="5.6269839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.8796679" y3="3.41595106" z3="4.91113102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.3146138" y3="1.69196315" z3="4.90001895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.52523752" y3="2.66840524" z3="6.85060639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.09412856" y3="3.55046696" z3="7.35621761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.59167648" y3="2.90989576" z3="6.68378868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.43102114" y3="1.48550218" z3="7.81542351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.91324269" y3="1.76195519" z3="8.77021085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.3824164" y3="1.25878284" z3="8.0723796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.15986097" y3="0.22881595" z3="7.36945066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.48981456" y3="-0.62970727" z3="8.24760447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.85310185" y3="0.39427327" z3="6.51431424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s32s45;s45;/rC:-5.8071,-2.8248,2.0383;-6.286,-2.7636,1.0459;-6.1098,-3.782,2.4994;-4.7158,-2.8631,1.8727;-6.2134,-1.6419,2.9165;-7.3162,-1.5821,2.9517;-5.8723,-.6995,2.4473;-5.6923,-1.7119,4.3542;-6.0589,-2.629,4.845;-6.115,-.8686,4.9293;-4.1664,-1.6728,4.4612;-3.7554,-.7917,3.9381;-3.7314,-2.5574,3.9591;-3.6524,-1.6943,5.8768;-1.7405,-1.2369,7.4778;-1.6674,-2.3396,7.5208;-2.1998,-.9495,8.4413;-.3384,-.6405,7.3431;-.4126,.4604,7.2459;.1113,-.9972,6.398;.6009,-.9765,8.5029;1.6185,-.6262,8.2476;.6734,-2.0764,8.6076;.1947,-.3668,9.8465;-.7951,-.7507,10.1513;.0745,.7267,9.7238;1.2035,-.6476,10.9574;.8853,-.1984,11.9138;1.3223,-1.7337,11.1199;2.1982,-.2377,10.7067;-4.2645,-2.4552,6.7227;-4.4445,-1.7839,7.6189;-2.6415,-.8424,6.3247;-2.2019,-.1824,5.5703;-2.8353,2.4843,5.5008;-1.7714,2.2157,5.627;-2.8797,3.416,4.9111;-3.3146,1.692,4.9;-3.5252,2.6684,6.8506;-3.0941,3.5505,7.3562;-4.5917,2.9099,6.6838;-3.431,1.4855,7.8154;-3.9132,1.762,8.7702;-2.3824,1.2588,8.0724;-4.1599,.2288,7.3695;-4.4898,-.6297,8.2476;-4.8531,.3943,6.5143;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261687102230</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">0.000625849716 0.000143702822 0.033108133359 0.008416627638</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">-0.125902683 -0.000180336 0.000109503 0.000127393 0.000221975 0.000306753 0.000415477 0.000787008 0.001102897 0.001284725 0.001602970 0.002193651 0.002830791 0.003242458 0.003789982 0.003955319 0.005106190 0.006026370 0.006605214 0.007124250 0.007636522 0.010850413 0.013561829 0.014244158 0.015420878 0.018885354 0.019823175 0.025491649 0.026759646 0.029672569 0.032156593 0.032745018 0.034000050 0.034810917 0.035952403 0.039808911 0.043630713 0.045873068 0.046510484 0.049714734 0.051484354 0.052116866 0.053110356 0.053173640 0.053854702 0.055721601 0.057272374 0.058833385 0.060545139 0.065824522 0.066856713 0.069645418 0.073162157 0.073607807 0.075946952 0.076456483 0.079370746 0.080733283 0.081497987 0.086941536 0.090893572 0.092365283 0.099320224 0.101918597 0.110238022 0.110635691 0.112487596 0.113530113 0.115948381 0.116957588 0.122453573 0.129236432 0.132054865 0.136061652 0.138444061 0.144066932 0.148315462 0.149651250 0.157255270 0.166551825 0.167940244 0.177585934 0.180894392 0.185570325 0.196838943 0.199105674 0.205656785 0.216303680 0.223985464 0.231145788 0.264954901 0.274340708 0.296512527 0.297053680 0.349853465 0.363997450 0.397304276 0.420541659 0.477200734 0.524383963 0.537540611 0.586903832 0.608504883 0.622282567 0.631927807 0.708070190 0.754267963 0.755735452 0.758736427 0.767870547 0.778993331 0.780023984 0.787114531 0.793305723 0.796144479 0.796866845 0.808852890 0.818161148 0.825067620 0.839449694 0.844124873 0.847899315 0.857110157 0.867353904 0.877860980 0.892419534 0.903176192 0.910459104 0.913290270 0.919998669 0.928873139 0.937744288 1.058896365 1.092177390 1.280474872</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.79686858" y3="-2.83175286" z3="2.04638572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.27740525" y3="-2.78071294" z3="1.05435342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.09154127" y3="-3.78781925" z3="2.51479608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.70650554" y3="-2.86230425" z3="1.87919027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-6.21012515" y3="-1.64636591" z3="2.91676739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-7.31253793" y3="-1.59211941" z3="2.95021103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.87294206" y3="-0.70554052" z3="2.44183141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.69110979" y3="-1.70528741" z3="4.35567345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-6.06491434" y3="-2.61635847" z3="4.85549037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-6.10913342" y3="-0.85207616" z3="4.92265394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.1631355" y3="-1.67537374" z3="4.46292471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.74406047" y3="-0.80053422" z3="3.93303825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.73446027" y3="-2.56913874" z3="3.96789927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.65104987" y3="-1.69000373" z3="5.87899795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.74194171" y3="-1.22670324" z3="7.48068164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.66997924" y3="-2.32937048" z3="7.52661378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2009999" y3="-0.93632286" z3="8.44322568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.33913971" y3="-0.63236078" z3="7.34517528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.41120438" y3="0.46931029" z3="7.25401609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.1074549" y3="-0.98497828" z3="6.39711358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.60246034" y3="-0.97727256" z3="8.50028255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.61948039" y3="-0.62360428" z3="8.2461711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.67611485" y3="-2.07814373" z3="8.59469295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.19817385" y3="-0.38050138" z3="9.85019472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.79080393" y3="-0.76838912" z3="10.15320304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.0768201" y3="0.7142194" z3="9.7383849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.20919939" y3="-0.67107355" z3="10.9564131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.89211346" y3="-0.23152723" z3="11.91776047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32903553" y3="-1.75885771" z3="11.10783038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.20345995" y3="-0.25773181" z3="10.7081789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.26260358" y3="-2.44993638" z3="6.72626898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.44419097" y3="-1.77704533" z3="7.6210156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.64248289" y3="-0.83486071" z3="6.32607188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.20313811" y3="-0.17557411" z3="5.5709434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-2.84549435" y3="2.48969384" z3="5.49385362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-1.780991" y3="2.22334516" z3="5.61994642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.89208797" y3="3.4199131" z3="4.90221058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.32364511" y3="1.69511183" z3="4.89509448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.53478643" y3="2.67532577" z3="6.84376532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.1052448" y3="3.55946156" z3="7.34705972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.60188124" y3="2.91401589" z3="6.67732191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.43705464" y3="1.49468329" z3="7.81096423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.9191508" y3="1.77180915" z3="8.76557725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.38769437" y3="1.27113203" z3="8.06736294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.16316249" y3="0.23535612" z3="7.36781639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.49158594" y3="-0.62191159" z3="8.24768809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.85674375" y3="0.39751261" z3="6.51223964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s32s45;s45;/rC:-5.7969,-2.8318,2.0464;-6.2774,-2.7807,1.0544;-6.0915,-3.7878,2.5148;-4.7065,-2.8623,1.8792;-6.2101,-1.6464,2.9168;-7.3125,-1.5921,2.9502;-5.8729,-.7055,2.4418;-5.6911,-1.7053,4.3557;-6.0649,-2.6164,4.8555;-6.1091,-.8521,4.9227;-4.1631,-1.6754,4.4629;-3.7441,-.8005,3.933;-3.7345,-2.5691,3.9679;-3.651,-1.69,5.879;-1.7419,-1.2267,7.4807;-1.67,-2.3294,7.5266;-2.201,-.9363,8.4432;-.3391,-.6324,7.3452;-.4112,.4693,7.254;.1075,-.985,6.3971;.6025,-.9773,8.5003;1.6195,-.6236,8.2462;.6761,-2.0781,8.5947;.1982,-.3805,9.8502;-.7908,-.7684,10.1532;.0768,.7142,9.7384;1.2092,-.6711,10.9564;.8921,-.2315,11.9178;1.329,-1.7589,11.1078;2.2035,-.2577,10.7082;-4.2626,-2.4499,6.7263;-4.4442,-1.777,7.621;-2.6425,-.8349,6.3261;-2.2031,-.1756,5.5709;-2.8455,2.4897,5.4939;-1.781,2.2233,5.6199;-2.8921,3.4199,4.9022;-3.3236,1.6951,4.8951;-3.5348,2.6753,6.8438;-3.1052,3.5595,7.3471;-4.6019,2.914,6.6773;-3.4371,1.4947,7.811;-3.9192,1.7718,8.7656;-2.3877,1.2711,8.0674;-4.1632,.2354,7.3678;-4.4916,-.6219,8.2477;-4.8567,.3975,6.5122;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261681646686</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">0.001071682912 0.000271743943 0.035843531713 0.008417705705</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">-0.125902626 -0.000224164 0.000120788 0.000135708 0.000216157 0.000307511 0.000415866 0.000788510 0.001152408 0.001473070 0.001612671 0.002193352 0.002830946 0.003277823 0.003802965 0.003971261 0.005127848 0.006026590 0.006605215 0.007124462 0.007636878 0.010850966 0.013561701 0.014244599 0.015420874 0.018885696 0.019823103 0.025491794 0.026760154 0.029673420 0.032159515 0.032745361 0.034002365 0.034811157 0.035953387 0.039808939 0.043632873 0.045873082 0.046511430 0.049714882 0.051484392 0.052118661 0.053115456 0.053173825 0.053854987 0.055721831 0.057281031 0.058852566 0.060546041 0.065826530 0.066861593 0.069648317 0.073163450 0.073607837 0.075969227 0.076456443 0.079370964 0.080736670 0.081507250 0.086942116 0.090894321 0.092365254 0.099324994 0.101918897 0.110238002 0.110637639 0.112487720 0.113532022 0.115949509 0.116958029 0.122454890 0.129237655 0.132055886 0.136062307 0.138444130 0.144068934 0.148317912 0.149651919 0.157269566 0.166551978 0.167959941 0.177646256 0.180913965 0.185603616 0.197017843 0.199106791 0.205657220 0.216365764 0.224008289 0.231142703 0.264955735 0.274383631 0.296556089 0.297054845 0.349953028 0.364009182 0.397306656 0.420641193 0.477208940 0.524384311 0.537553931 0.586947654 0.608520190 0.622283175 0.631937882 0.708115411 0.754268011 0.755736419 0.758736664 0.767871346 0.778993601 0.780040715 0.787114510 0.793306024 0.796196736 0.796877063 0.808853229 0.818178950 0.825075399 0.839449783 0.844176008 0.847900253 0.857110579 0.867354238 0.877861144 0.892419565 0.903285879 0.910463129 0.913296454 0.919999123 0.928875171 0.937744699 1.058900912 1.092184250 1.280478037</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.79462102" y3="-2.839612" z3="2.04945236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.27332684" y3="-2.7881233" z3="1.05692696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.09170996" y3="-3.7958744" z3="2.51745337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.70295278" y3="-2.87215938" z3="1.88481686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-6.20886273" y3="-1.65290774" z3="2.91876803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-7.31199102" y3="-1.59875396" z3="2.95164297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.87163747" y3="-0.7116184" z3="2.44416217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.68994722" y3="-1.71195304" z3="4.35752925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-6.05427425" y3="-2.62689458" z3="4.85339636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-6.11622488" y3="-0.86669406" z3="4.92619285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.16481769" y3="-1.66806463" z3="4.46681315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.75575101" y3="-0.78789777" z3="3.94103469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.72612361" y3="-2.55272841" z3="3.96903389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.65191997" y3="-1.68321532" z3="5.8828237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.74249159" y3="-1.21766305" z3="7.48371403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.66986177" y3="-2.32021116" z3="7.53080466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2021944" y3="-0.9264757" z3="8.44575395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.34005967" y3="-0.62234832" z3="7.34843192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.41269582" y3="0.47992141" z3="7.26459818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.10454443" y3="-0.96880833" z3="6.3970282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.60476887" y3="-0.97504067" z3="8.498732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.61937154" y3="-0.61237531" z3="8.24747797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.68520438" y3="-2.07666253" z3="8.58004992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.19836191" y3="-0.39697713" z3="9.85635859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.7867597" y3="-0.79656566" z3="10.15681886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.067596" y3="0.69815339" z3="9.75761402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.21408804" y3="-0.69242567" z3="10.95719352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.89501781" y3="-0.26737076" z3="11.92458548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.34364866" y3="-1.78116476" z3="11.09499274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.20429182" y3="-0.26761319" z3="10.71212195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.26292644" y3="-2.44242676" z3="6.73107972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.44404529" y3="-1.7688108" z3="7.62495364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.64267493" y3="-0.8278384" z3="6.32853707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.2035686" y3="-0.16970992" z3="5.57229589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-2.84618199" y3="2.49168283" z3="5.48520339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-1.78188781" y3="2.22607376" z3="5.61448701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.89173558" y3="3.41997404" z3="4.89049505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.32271895" y3="1.69510818" z3="4.88782303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.53858799" y3="2.68149226" z3="6.83295112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.1115724" y3="3.5684018" z3="7.33351042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.60570634" y3="2.91781102" z3="6.66322589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.44110373" y3="1.50511935" z3="7.80541161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.9253969" y3="1.78591647" z3="8.75781007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.39200697" y3="1.28373493" z3="8.06479365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.16502818" y3="0.24313038" z3="7.366613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.49211695" y3="-0.61189682" z3="8.24917837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.85889503" y3="0.40169942" z3="6.5106603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s32s45;s45;/rC:-5.7946,-2.8396,2.0495;-6.2733,-2.7881,1.0569;-6.0917,-3.7959,2.5175;-4.703,-2.8722,1.8848;-6.2089,-1.6529,2.9188;-7.312,-1.5988,2.9516;-5.8716,-.7116,2.4442;-5.6899,-1.712,4.3575;-6.0543,-2.6269,4.8534;-6.1162,-.8667,4.9262;-4.1648,-1.6681,4.4668;-3.7558,-.7879,3.941;-3.7261,-2.5527,3.969;-3.6519,-1.6832,5.8828;-1.7425,-1.2177,7.4837;-1.6699,-2.3202,7.5308;-2.2022,-.9265,8.4458;-.3401,-.6223,7.3484;-.4127,.4799,7.2646;.1045,-.9688,6.397;.6048,-.975,8.4987;1.6194,-.6124,8.2475;.6852,-2.0767,8.58;.1984,-.397,9.8564;-.7868,-.7966,10.1568;.0676,.6982,9.7576;1.2141,-.6924,10.9572;.895,-.2674,11.9246;1.3436,-1.7812,11.095;2.2043,-.2676,10.7121;-4.2629,-2.4424,6.7311;-4.444,-1.7688,7.625;-2.6427,-.8278,6.3285;-2.2036,-.1697,5.5723;-2.8462,2.4917,5.4852;-1.7819,2.2261,5.6145;-2.8917,3.42,4.8905;-3.3227,1.6951,4.8878;-3.5386,2.6815,6.833;-3.1116,3.5684,7.3335;-4.6057,2.9178,6.6632;-3.4411,1.5051,7.8054;-3.9254,1.7859,8.7578;-2.392,1.2837,8.0648;-4.165,.2431,7.3666;-4.4921,-.6119,8.2492;-4.8589,.4017,6.5107;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261679957952</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">0.001039202598 0.000250426845 0.042281248056 0.009728081428</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">-0.125902745 -0.000145158 0.000105683 0.000129390 0.000215181 0.000310148 0.000416834 0.000788616 0.001152484 0.001522535 0.001693368 0.002200381 0.002831133 0.003297082 0.003809502 0.003992759 0.005153775 0.006028383 0.006605647 0.007127616 0.007636814 0.010851248 0.013562497 0.014245817 0.015421145 0.018887114 0.019824295 0.025492287 0.026761985 0.029674527 0.032163849 0.032746304 0.034007755 0.034811251 0.035956744 0.039808938 0.043636649 0.045873092 0.046511355 0.049714950 0.051484456 0.052121259 0.053120077 0.053175393 0.053855713 0.055723078 0.057288291 0.058860563 0.060548247 0.065835905 0.066860897 0.069653368 0.073166976 0.073607767 0.075990178 0.076457469 0.079371216 0.080744735 0.081517712 0.086942312 0.090894365 0.092365205 0.099329111 0.101919115 0.110237985 0.110646196 0.112487830 0.113532390 0.115950628 0.116958175 0.122456162 0.129241353 0.132056042 0.136062798 0.138444154 0.144074094 0.148320338 0.149653048 0.157294678 0.166552018 0.167999444 0.177697346 0.180938915 0.185656442 0.197261342 0.199118927 0.205658009 0.216381019 0.224009298 0.231176272 0.264966610 0.274403664 0.296631930 0.297088967 0.350004864 0.364024053 0.397308039 0.420771660 0.477220886 0.524384998 0.537555298 0.587014235 0.608529548 0.622283342 0.631948491 0.708178353 0.754268965 0.755738964 0.758736669 0.767871397 0.778995067 0.780059211 0.787114491 0.793308172 0.796266517 0.796877343 0.808854842 0.818224252 0.825085613 0.839449984 0.844236049 0.847901139 0.857110776 0.867365375 0.877863891 0.892420407 0.903371226 0.910468238 0.913296950 0.920004174 0.928875416 0.937749088 1.058901083 1.092189935 1.280484944</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">18</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.8019824" y3="-2.82785975" z3="2.04334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.28210464" y3="-2.77117335" z3="1.051621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.09959567" y3="-3.78555022" z3="2.50729487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.71097611" y3="-2.86098948" z3="1.87670962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-6.21289964" y3="-1.6448791" z3="2.91879543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-7.31566458" y3="-1.58920317" z3="2.95361059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.87499478" y3="-0.70222699" z3="2.44772705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.69205503" y3="-1.71064797" z3="4.35661651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-6.05981476" y3="-2.62599976" z3="4.85043172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-6.11399686" y3="-0.8647807" z3="4.92890763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.16577489" y3="-1.67326872" z3="4.46333602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.75319265" y3="-0.79415228" z3="3.93752584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.73201433" y3="-2.56034753" z3="3.96395854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.65160743" y3="-1.69149229" z3="5.87880665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.74046697" y3="-1.22995629" z3="7.47924565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.66660821" y3="-2.3325073" z3="7.52365509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.20023038" y3="-0.94167391" z3="8.4420958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.33874219" y3="-0.63278935" z3="7.34474803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.41318859" y3="0.46859868" z3="7.25269675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.1096505" y3="-0.98507209" z3="6.39737528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.60249584" y3="-0.974508" z3="8.50115507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.61867642" y3="-0.61795538" z3="8.24807311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.67942959" y3="-2.07503431" z3="8.59629299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.19468866" y3="-0.37824798" z3="9.85017854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.79291466" y3="-0.76977542" z3="10.15262751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.068931" y3="0.71581811" z3="9.73725441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.20590583" y3="-0.66378117" z3="10.95757568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.88597216" y3="-0.22508952" z3="11.91829062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.33045849" y3="-1.75087081" z3="11.10983201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.19846052" y3="-0.24631334" z3="10.7100124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.26282039" y3="-2.45167685" z3="6.72602151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.44342899" y3="-1.77908887" z3="7.62112502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.64142842" y3="-0.8378203" z3="6.32534778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.20233821" y3="-0.17868181" z3="5.56995709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-2.83824045" y3="2.48599657" z3="5.49453761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-1.77438919" y3="2.21795408" z3="5.62241067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.88230966" y3="3.41644759" z3="4.90310172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.31653191" y3="1.69237225" z3="4.8946679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.52971177" y3="2.6723661" z3="6.8432258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.1003665" y3="3.55628052" z3="7.34704832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.59630802" y3="2.91192139" z3="6.67482277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.4347143" y3="1.49206007" z3="7.81109456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.91818264" y3="1.77028116" z3="8.7647017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.38608604" y3="1.26741264" z3="8.06953994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.16142169" y3="0.2332464" z3="7.36781855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.490061" y3="-0.62397143" z3="8.24770636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.85498905" y3="0.39596713" z3="6.51243411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s32s45;s45;/rC:-5.802,-2.8279,2.0433;-6.2821,-2.7712,1.0516;-6.0996,-3.7856,2.5073;-4.711,-2.861,1.8767;-6.2129,-1.6449,2.9188;-7.3157,-1.5892,2.9536;-5.875,-.7022,2.4477;-5.6921,-1.7106,4.3566;-6.0598,-2.626,4.8504;-6.114,-.8648,4.9289;-4.1658,-1.6733,4.4633;-3.7532,-.7942,3.9375;-3.732,-2.5603,3.964;-3.6516,-1.6915,5.8788;-1.7405,-1.23,7.4792;-1.6666,-2.3325,7.5237;-2.2002,-.9417,8.4421;-.3387,-.6328,7.3447;-.4132,.4686,7.2527;.1097,-.9851,6.3974;.6025,-.9745,8.5012;1.6187,-.618,8.2481;.6794,-2.075,8.5963;.1947,-.3782,9.8502;-.7929,-.7698,10.1526;.0689,.7158,9.7373;1.2059,-.6638,10.9576;.886,-.2251,11.9183;1.3305,-1.7509,11.1098;2.1985,-.2463,10.71;-4.2628,-2.4517,6.726;-4.4434,-1.7791,7.6211;-2.6414,-.8378,6.3253;-2.2023,-.1787,5.57;-2.8382,2.486,5.4945;-1.7744,2.218,5.6224;-2.8823,3.4164,4.9031;-3.3165,1.6924,4.8947;-3.5297,2.6724,6.8432;-3.1004,3.5563,7.347;-4.5963,2.9119,6.6748;-3.4347,1.4921,7.8111;-3.9182,1.7703,8.7647;-2.3861,1.2674,8.0695;-4.1614,.2332,7.3678;-4.4901,-.624,8.2477;-4.855,.396,6.5124;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261688062906</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">0.000280987663 0.000069802104 0.026549169190 0.008435630621</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001601493799 0.001067662533</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.125902607 -0.000074207 0.000058452 0.000130712 0.000208725 0.000309223 0.000416465 0.000787708 0.001138437 0.001495943 0.001739061 0.002202946 0.002831267 0.003302398 0.003810600 0.004006301 0.005183285 0.006029341 0.006605784 0.007130503 0.007636308 0.010850210 0.013563452 0.014246994 0.015421213 0.018888585 0.019824654 0.025492698 0.026763458 0.029675254 0.032166350 0.032746790 0.034011207 0.034811757 0.035958896 0.039808921 0.043639225 0.045873111 0.046510992 0.049714930 0.051484751 0.052121483 0.053124144 0.053176166 0.053855927 0.055722845 0.057293424 0.058867029 0.060549206 0.065843895 0.066859598 0.069656067 0.073169450 0.073607834 0.076001185 0.076457915 0.079371142 0.080749787 0.081521364 0.086942414 0.090894470 0.092365302 0.099332094 0.101919239 0.110238096 0.110652343 0.112487971 0.113532994 0.115951286 0.116958337 0.122458327 0.129243381 0.132055600 0.136063016 0.138444112 0.144076303 0.148321413 0.149655182 0.157303257 0.166551964 0.168023326 0.177731083 0.180957343 0.185692232 0.197413265 0.199125139 0.205658473 0.216395487 0.224014393 0.231199447 0.264972068 0.274415863 0.296672447 0.297109094 0.350044623 0.364032309 0.397308537 0.420852404 0.477227896 0.524385666 0.537556898 0.587053393 0.608536363 0.622283439 0.631953160 0.708218043 0.754270318 0.755740180 0.758736709 0.767871539 0.778996376 0.780069518 0.787114670 0.793309802 0.796307598 0.796878077 0.808855578 0.818248852 0.825091470 0.839449985 0.844273175 0.847901971 0.857111268 0.867371197 0.877865277 0.892421309 0.903423661 0.910472395 0.913297907 0.920006040 0.928878365 0.937750930 1.058901054 1.092194328 1.280487088</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">19</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.80617035" y3="-2.81897206" z3="2.03861659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.29118969" y3="-2.75639622" z3="1.04940337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.09309932" y3="-3.78392183" z3="2.49367934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.71580499" y3="-2.84052064" z3="1.86698518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-6.22361354" y3="-1.64859977" z3="2.92764685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-7.32654872" y3="-1.60311257" z3="2.9676679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.8962512" y3="-0.69870864" z3="2.46394562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.69635771" y3="-1.72238814" z3="4.36289516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-6.05798031" y3="-2.64339913" z3="4.85200535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-6.12022435" y3="-0.88229537" z3="4.94354162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.16917963" y3="-1.67770698" z3="4.46383873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.76201993" y3="-0.79542916" z3="3.93794521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.73325677" y3="-2.56264695" z3="3.96099945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.65147559" y3="-1.69490278" z3="5.87809063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.73882836" y3="-1.23144747" z3="7.47584934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.65951404" y3="-2.33374839" z3="7.51803359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.20146682" y3="-0.94723911" z3="8.43859935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.33990361" y3="-0.6269468" z3="7.34479564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.41982145" y3="0.47426158" z3="7.25552111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.11166083" y3="-0.97436321" z3="6.39710754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.60168141" y3="-0.96654801" z3="8.50153372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.61481355" y3="-0.59834599" z3="8.25282673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.68939928" y3="-2.06688509" z3="8.59036862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.18470139" y3="-0.38260566" z3="9.85326343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.79699057" y3="-0.79047904" z3="10.15367817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.04238183" y3="0.71019064" z3="9.74555071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.20003212" y3="-0.65817636" z3="10.95944411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.87242036" y3="-0.23049068" z3="11.92260524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.34251307" y3="-1.74420158" z3="11.10533254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.18573397" y3="-0.22280342" z3="10.71480163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.26137031" y3="-2.4538026" z3="6.72742869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.44278715" y3="-1.7786922" z3="7.62077555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.64053955" y3="-0.84099462" z3="6.32184206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.20185108" y3="-0.18335795" z3="5.56494637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-2.81983748" y3="2.48319895" z3="5.49420437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-1.75780249" y3="2.21053002" z3="5.62744689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.85681369" y3="3.41443786" z3="4.90345623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.29840501" y3="1.6923036" z3="4.89099903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.51771893" y3="2.67130929" z3="6.83938667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.08848648" y3="3.55414971" z3="7.345326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.5827848" y3="2.91389373" z3="6.66546182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.4309588" y3="1.4912071" z3="7.808432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.91794039" y3="1.77210445" z3="8.75956163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.38436215" y3="1.26336965" z3="8.07241904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.15951996" y3="0.23372051" z3="7.36430054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.48987812" y3="-0.62249001" z3="8.24455062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.85206851" y3="0.39727862" z3="6.50824189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s32s45;s45;/rC:-5.8062,-2.819,2.0386;-6.2912,-2.7564,1.0494;-6.0931,-3.7839,2.4937;-4.7158,-2.8405,1.867;-6.2236,-1.6486,2.9276;-7.3265,-1.6031,2.9677;-5.8963,-.6987,2.4639;-5.6964,-1.7224,4.3629;-6.058,-2.6434,4.852;-6.1202,-.8823,4.9435;-4.1692,-1.6777,4.4638;-3.762,-.7954,3.9379;-3.7333,-2.5626,3.961;-3.6515,-1.6949,5.8781;-1.7388,-1.2314,7.4758;-1.6595,-2.3337,7.518;-2.2015,-.9472,8.4386;-.3399,-.6269,7.3448;-.4198,.4743,7.2555;.1117,-.9744,6.3971;.6017,-.9665,8.5015;1.6148,-.5983,8.2528;.6894,-2.0669,8.5904;.1847,-.3826,9.8533;-.797,-.7905,10.1537;.0424,.7102,9.7456;1.2,-.6582,10.9594;.8724,-.2305,11.9226;1.3425,-1.7442,11.1053;2.1857,-.2228,10.7148;-4.2614,-2.4538,6.7274;-4.4428,-1.7787,7.6208;-2.6405,-.841,6.3218;-2.2019,-.1834,5.5649;-2.8198,2.4832,5.4942;-1.7578,2.2105,5.6274;-2.8568,3.4144,4.9035;-3.2984,1.6923,4.891;-3.5177,2.6713,6.8394;-3.0885,3.5541,7.3453;-4.5828,2.9139,6.6655;-3.431,1.4912,7.8084;-3.9179,1.7721,8.7596;-2.3844,1.2634,8.0724;-4.1595,.2337,7.3643;-4.4899,-.6225,8.2446;-4.8521,.3973,6.5082;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261687588144</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">0.000395428980 0.000119805729 0.036316065541 0.008403722674</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">-0.125902671 -0.000044826 0.000085950 0.000125355 0.000185625 0.000315604 0.000421039 0.000786518 0.001137157 0.001493125 0.001738025 0.002203140 0.002831989 0.003298861 0.003808659 0.004008113 0.005203293 0.006029864 0.006605865 0.007135123 0.007637048 0.010850851 0.013566500 0.014247263 0.015421649 0.018889998 0.019825651 0.025493903 0.026766254 0.029675417 0.032167538 0.032746790 0.034012773 0.034811600 0.035961546 0.039808930 0.043640072 0.045873239 0.046511158 0.049715173 0.051484918 0.052123064 0.053125689 0.053176522 0.053856711 0.055719715 0.057295545 0.058871404 0.060550713 0.065841191 0.066859091 0.069655044 0.073168070 0.073607400 0.076001075 0.076457145 0.079371147 0.080751789 0.081520569 0.086942194 0.090893975 0.092365119 0.099332141 0.101919332 0.110238249 0.110655322 0.112489058 0.113533005 0.115951282 0.116958165 0.122459812 0.129247830 0.132055356 0.136064042 0.138444071 0.144076725 0.148321433 0.149656078 0.157303058 0.166552044 0.168031734 0.177744186 0.180964600 0.185699648 0.197444610 0.199125389 0.205658713 0.216420917 0.224028687 0.231180411 0.264978046 0.274421676 0.296681033 0.297111540 0.350057624 0.364035462 0.397308810 0.420877920 0.477233530 0.524386391 0.537558359 0.587069652 0.608540088 0.622283371 0.631954710 0.708233749 0.754270176 0.755740317 0.758736741 0.767871904 0.778999490 0.780070483 0.787114944 0.793309488 0.796318939 0.796876995 0.808855727 0.818256385 0.825090047 0.839450233 0.844285818 0.847902384 0.857111873 0.867373492 0.877864012 0.892421392 0.903436123 0.910473369 0.913296640 0.920007104 0.928882324 0.937751300 1.058901796 1.092196188 1.280492843</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">20</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.80429569" y3="-2.8071366" z3="2.03286847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.28768558" y3="-2.74010647" z3="1.04324253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.09279582" y3="-3.77361643" z3="2.48364068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.71371079" y3="-2.8289898" z3="1.86297662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-6.22200172" y3="-1.64007725" z3="2.92598375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-7.32491685" y3="-1.59362807" z3="2.96454208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.89302778" y3="-0.68855507" z3="2.46688049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.69657528" y3="-1.72069658" z3="4.36146631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-6.05987596" y3="-2.64313076" z3="4.84613316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-6.11998074" y3="-0.8827205" z3="4.94500826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.16966061" y3="-1.67872098" z3="4.46402927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.76090837" y3="-0.79616016" z3="3.94019351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.73450177" y3="-2.5630211" z3="3.95990984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.65254676" y3="-1.69934442" z3="5.87841563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.73906737" y3="-1.23977779" z3="7.47696023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.66379177" y3="-2.34224508" z3="7.52043686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.19926821" y3="-0.95289674" z3="8.44000669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.33818751" y3="-0.64055211" z3="7.34289929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.41470346" y3="0.46010586" z3="7.24428337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.11335823" y3="-0.99725175" z3="6.39871007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.6006231" y3="-0.9729845" z3="8.5040015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.61708916" y3="-0.61789232" z3="8.25038154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.6779739" y3="-2.07266591" z3="8.60826281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.18937714" y3="-0.36589504" z3="9.84714973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.7981448" y3="-0.7563532" z3="10.15110576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.06205082" y3="0.7270237" z3="9.72448946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.19896204" y3="-0.64012967" z3="10.95887425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.87609185" y3="-0.19417462" z3="11.91522597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32575183" y3="-1.72569662" z3="11.1205145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.19099426" y3="-0.22240304" z3="10.70980309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.26359412" y3="-2.45886916" z3="6.72633572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.44352152" y3="-1.78537039" z3="7.62111148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.64062699" y3="-0.84728705" z3="6.32361331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.20152682" y3="-0.18873234" z3="5.56773165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-2.82627422" y3="2.47777862" z3="5.49664839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-1.76339744" y3="2.2064181" z3="5.62570166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.86673015" y3="3.40900595" z3="4.90615285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.30614931" y3="1.68627401" z3="4.89525591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.51908363" y3="2.66479496" z3="6.84457219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.08801641" y3="3.54715215" z3="7.34970512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.58480434" y3="2.90739913" z3="6.67490147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.4285987" y3="1.48357722" z3="7.81181824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.91242864" y3="1.76276989" z3="8.7649994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.38095641" y3="1.25583672" z3="8.07165705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.158284" y3="0.22680969" z3="7.36750259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.48866437" y3="-0.63010127" z3="8.24706632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.85145243" y3="0.39157409" z3="6.51218276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s32s45;s45;/rC:-5.8043,-2.8071,2.0329;-6.2877,-2.7401,1.0432;-6.0928,-3.7736,2.4836;-4.7137,-2.829,1.863;-6.222,-1.6401,2.926;-7.3249,-1.5936,2.9645;-5.893,-.6886,2.4669;-5.6966,-1.7207,4.3615;-6.0599,-2.6431,4.8461;-6.12,-.8827,4.945;-4.1697,-1.6787,4.464;-3.7609,-.7962,3.9402;-3.7345,-2.563,3.9599;-3.6525,-1.6993,5.8784;-1.7391,-1.2398,7.477;-1.6638,-2.3422,7.5204;-2.1993,-.9529,8.44;-.3382,-.6406,7.3429;-.4147,.4601,7.2443;.1134,-.9973,6.3987;.6006,-.973,8.504;1.6171,-.6179,8.2504;.678,-2.0727,8.6083;.1894,-.3659,9.8471;-.7981,-.7564,10.1511;.0621,.727,9.7245;1.199,-.6401,10.9589;.8761,-.1942,11.9152;1.3258,-1.7257,11.1205;2.191,-.2224,10.7098;-4.2636,-2.4589,6.7263;-4.4435,-1.7854,7.6211;-2.6406,-.8473,6.3236;-2.2015,-.1887,5.5677;-2.8263,2.4778,5.4966;-1.7634,2.2064,5.6257;-2.8667,3.409,4.9062;-3.3061,1.6863,4.8953;-3.5191,2.6648,6.8446;-3.088,3.5472,7.3497;-4.5848,2.9074,6.6749;-3.4286,1.4836,7.8118;-3.9124,1.7628,8.765;-2.381,1.2558,8.0717;-4.1583,.2268,7.3675;-4.4887,-.6301,8.2471;-4.8515,.3916,6.5122;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261689730828</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">0.000195466430 0.000057944480 0.012528448916 0.003799412246</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002302185603 0.001534790402</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.125902068 0.000054243 0.000069593 0.000149566 0.000184350 0.000323688 0.000421232 0.000785554 0.001128517 0.001480839 0.001729321 0.002201090 0.002831933 0.003297015 0.003808446 0.004014092 0.005212311 0.006031838 0.006605881 0.007136278 0.007637306 0.010850746 0.013565576 0.014247104 0.015421341 0.018889449 0.019825805 0.025494244 0.026766981 0.029675452 0.032168765 0.032747084 0.034012440 0.034811642 0.035963678 0.039809108 0.043640516 0.045873237 0.046511146 0.049715144 0.051484880 0.052124453 0.053134274 0.053176619 0.053857189 0.055719942 0.057295889 0.058886186 0.060550598 0.065842234 0.066858945 0.069655425 0.073168780 0.073607503 0.076000887 0.076457484 0.079370957 0.080753440 0.081520570 0.086942162 0.090893904 0.092365253 0.099332838 0.101919380 0.110238877 0.110660434 0.112493404 0.113532951 0.115951368 0.116958113 0.122462391 0.129251923 0.132055326 0.136066927 0.138444151 0.144076634 0.148323782 0.149660081 0.157302685 0.166552015 0.168049988 0.177761746 0.180971691 0.185704435 0.197468430 0.199128967 0.205660148 0.216410486 0.224029326 0.231251691 0.264981490 0.274421405 0.296685167 0.297113331 0.350088176 0.364040843 0.397309953 0.420904642 0.477246445 0.524386267 0.537562220 0.587076996 0.608543841 0.622283365 0.631955435 0.708251136 0.754271035 0.755743260 0.758737418 0.767873692 0.779010174 0.780074778 0.787115099 0.793312066 0.796319806 0.796886127 0.808856115 0.818259000 0.825104526 0.839450928 0.844286707 0.847902337 0.857111716 0.867393794 0.877874467 0.892421915 0.903472645 0.910473281 0.913304873 0.920010923 0.928888950 0.937752499 1.058903845 1.092197334 1.280502024</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">21</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.81161109" y3="-2.8112542" z3="2.03580047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.29521926" y3="-2.74595745" z3="1.04623647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.10532427" y3="-3.7741147" z3="2.49121867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.72127893" y3="-2.8399486" z3="1.86512442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-6.22220899" y3="-1.63805381" z3="2.92424205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-7.32484859" y3="-1.5854651" z3="2.96352756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.88833903" y3="-0.69014258" z3="2.46100096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.69612982" y3="-1.71599197" z3="4.35957245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-6.06189391" y3="-2.63583005" z3="4.847051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-6.11655136" y3="-0.87511033" z3="4.94080321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.1691486" y3="-1.6786018" z3="4.46108511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.75835111" y3="-0.79742716" z3="3.93685301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.73693994" y3="-2.56414855" z3="3.95701607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.65096504" y3="-1.70080471" z3="5.87512397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.73662064" y3="-1.24224914" z3="7.47315875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.65835609" y3="-2.34465204" z3="7.51365207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.19809715" y3="-0.95919197" z3="8.43675606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.33720762" y3="-0.6388795" z3="7.34143469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.41661795" y3="0.46159477" z3="7.24334449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.11675541" y3="-0.99373516" z3="6.39769055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.6007311" y3="-0.96917307" z3="8.50382937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.61680332" y3="-0.61190852" z3="8.25170727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.68027171" y3="-2.06858858" z3="8.60829541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.18624161" y3="-0.36280979" z3="9.84624969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.80119611" y3="-0.75463184" z3="10.14847456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.05758989" y3="0.72972277" z3="9.72332187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.19412759" y3="-0.63544499" z3="10.95986518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.8689869" y3="-0.18988158" z3="11.91554662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32198394" y3="-1.7205903" z3="11.12191611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.18597887" y3="-0.2165213" z3="10.71254006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.261207" y3="-2.46159857" z3="6.72245361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.44116845" y3="-1.7889891" z3="7.61809164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.63887393" y3="-0.84901393" z3="6.32070185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.20040731" y3="-0.18958675" z3="5.56521367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-2.8219596" y3="2.47765885" z3="5.50123662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-1.75938236" y3="2.20543319" z3="5.63081679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.86126624" y3="3.41011842" z3="4.91262955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.30162554" y3="1.68763576" z3="4.89774191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.51606989" y3="2.66234815" z3="6.84880127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.08526037" y3="3.54362194" z3="7.35600781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.58152543" y3="2.90561018" z3="6.67851063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.42697428" y3="1.47943471" z3="7.81404323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.91177338" y3="1.75715941" z3="8.76715175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.37976519" y3="1.25088808" z3="8.07474688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.15647843" y3="0.22358679" z3="7.36719992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.48659697" y3="-0.63501443" z3="8.24528333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.84971453" y3="0.38983584" z3="6.5122832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s32s45;s45;/rC:-5.8116,-2.8113,2.0358;-6.2952,-2.746,1.0462;-6.1053,-3.7741,2.4912;-4.7213,-2.8399,1.8651;-6.2222,-1.6381,2.9242;-7.3248,-1.5855,2.9635;-5.8883,-.6901,2.461;-5.6961,-1.716,4.3596;-6.0619,-2.6358,4.8471;-6.1166,-.8751,4.9408;-4.1691,-1.6786,4.4611;-3.7584,-.7974,3.9369;-3.7369,-2.5641,3.957;-3.651,-1.7008,5.8751;-1.7366,-1.2422,7.4732;-1.6584,-2.3447,7.5137;-2.1981,-.9592,8.4368;-.3372,-.6389,7.3414;-.4166,.4616,7.2433;.1168,-.9937,6.3977;.6007,-.9692,8.5038;1.6168,-.6119,8.2517;.6803,-2.0686,8.6083;.1862,-.3628,9.8462;-.8012,-.7546,10.1485;.0576,.7297,9.7233;1.1941,-.6354,10.9599;.869,-.1899,11.9155;1.322,-1.7206,11.1219;2.186,-.2165,10.7125;-4.2612,-2.4616,6.7225;-4.4412,-1.789,7.6181;-2.6389,-.849,6.3207;-2.2004,-.1896,5.5652;-2.822,2.4777,5.5012;-1.7594,2.2054,5.6308;-2.8613,3.4101,4.9126;-3.3016,1.6876,4.8977;-3.5161,2.6623,6.8488;-3.0853,3.5436,7.356;-4.5815,2.9056,6.6785;-3.427,1.4794,7.814;-3.9118,1.7572,8.7672;-2.3798,1.2509,8.0747;-4.1565,.2236,7.3672;-4.4866,-.635,8.2453;-4.8497,.3898,6.5123;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261690235782</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">0.000125003221 0.000028257517 0.006487204677 0.001507783786</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003599907228 0.002399938152</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.125900457 0.000030567 0.000074393 0.000135167 0.000188479 0.000322665 0.000479738 0.000783500 0.001130990 0.001464460 0.001738272 0.002202236 0.002832809 0.003302455 0.003807740 0.004013963 0.005212378 0.006031225 0.006607491 0.007137560 0.007638639 0.010853929 0.013566799 0.014246866 0.015421319 0.018894522 0.019825897 0.025494663 0.026767470 0.029675496 0.032170780 0.032746813 0.034012902 0.034813088 0.035964345 0.039809148 0.043640470 0.045873298 0.046512764 0.049716076 0.051485599 0.052127807 0.053137368 0.053176935 0.053858840 0.055721758 0.057295914 0.058903355 0.060552637 0.065846036 0.066857199 0.069660566 0.073170625 0.073610277 0.076002554 0.076457559 0.079376738 0.080752539 0.081522314 0.086941570 0.090895602 0.092367338 0.099332811 0.101919822 0.110238558 0.110657889 0.112493603 0.113534540 0.115951310 0.116957856 0.122463998 0.129250570 0.132057486 0.136074207 0.138444284 0.144081857 0.148333381 0.149661876 0.157303477 0.166552449 0.168046585 0.177771236 0.180973003 0.185704942 0.197475961 0.199139322 0.205658108 0.216417037 0.224032654 0.231250593 0.264999989 0.274422645 0.296686179 0.297134543 0.350099754 0.364063990 0.397310488 0.420912639 0.477246315 0.524387510 0.537564241 0.587079202 0.608544860 0.622284993 0.631956626 0.708259456 0.754275068 0.755743990 0.758737685 0.767884414 0.779014227 0.780077067 0.787116520 0.793312612 0.796321716 0.796887270 0.808856328 0.818261035 0.825105506 0.839450994 0.844296900 0.847903350 0.857113960 0.867391278 0.877875762 0.892425523 0.903500462 0.910486174 0.913305839 0.920011912 0.928893059 0.937758414 1.058905989 1.092229203 1.280523166</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="-5.81192041" y3="-2.80904337" z3="2.03460798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.29642501" y3="-2.74331357" z3="1.04545875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.10464447" y3="-3.77241355" z3="2.48949403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.72161561" y3="-2.83701954" z3="1.86298598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-6.22254876" y3="-1.63671283" z3="2.92428514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-7.32527396" y3="-1.58416012" z3="2.96380344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.88881868" y3="-0.68833333" z3="2.46193775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-5.69633398" y3="-1.7159391" z3="4.35948953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-6.06255521" y3="-2.6358528" z3="4.84640432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-6.1162446" y3="-0.87521417" z3="4.94126813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.16936214" y3="-1.67946927" z3="4.4608921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.75808761" y3="-0.79857807" z3="3.93657272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.73775972" y3="-2.56529917" z3="3.95685492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.65116869" y3="-1.70192257" z3="5.87487716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.73643937" y3="-1.24413372" z3="7.47269584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.65838787" y3="-2.34651154" z3="7.51304345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.19763683" y3="-0.96116161" z3="8.43640241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.33700635" y3="-0.6410722" z3="7.34076847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.41634557" y3="0.45922674" z3="7.24111081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.11732569" y3="-0.99720157" z3="6.39771551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.60032556" y3="-0.9696624" z3="8.50415807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.61667903" y3="-0.61330254" z3="8.25180979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.67935608" y3="-2.06891868" z3="8.61074779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.18541044" y3="-0.36047134" z3="9.84521589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.80225128" y3="-0.75157547" z3="10.14782223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.05688128" y3="0.73192219" z3="9.72005859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.19289651" y3="-0.63088624" z3="10.95979235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.86721552" y3="-0.18339438" z3="11.91445892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32078421" y3="-1.71582157" z3="11.12394828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.18493647" y3="-0.21231957" z3="10.71217742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.26163209" y3="-2.4626156" z3="6.7221158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.44124741" y3="-1.79011787" z3="7.61796284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.63881586" y3="-0.85043732" z3="6.32045583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.20025015" y3="-0.19107537" z3="5.56496852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-2.8218282" y3="2.47667085" z3="5.50214851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-1.75924011" y3="2.20398584" z3="5.63065006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.86129521" y3="3.40933826" z3="4.91386826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.30238206" y3="1.68703913" z3="4.89887902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.51466701" y3="2.6611866" z3="6.85037477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.08292001" y3="3.54194868" z3="7.35766859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.5801212" y3="2.90518875" z3="6.68107443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.42546966" y3="1.4777067" z3="7.81490449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.9096257" y3="1.75509567" z3="8.76847472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.37818514" y3="1.24858645" z3="8.07488609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.15570754" y3="0.22239256" z3="7.36767318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.4860976" y3="-0.6363155" z3="8.24547477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.84898379" y3="0.38931482" z3="6.51291416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s32s45;s45;/rC:-5.8119,-2.809,2.0346;-6.2964,-2.7433,1.0455;-6.1046,-3.7724,2.4895;-4.7216,-2.837,1.863;-6.2225,-1.6367,2.9243;-7.3253,-1.5842,2.9638;-5.8888,-.6883,2.4619;-5.6963,-1.7159,4.3595;-6.0626,-2.6359,4.8464;-6.1162,-.8752,4.9413;-4.1694,-1.6795,4.4609;-3.7581,-.7986,3.9366;-3.7378,-2.5653,3.9569;-3.6512,-1.7019,5.8749;-1.7364,-1.2441,7.4727;-1.6584,-2.3465,7.513;-2.1976,-.9612,8.4364;-.337,-.6411,7.3408;-.4163,.4592,7.2411;.1173,-.9972,6.3977;.6003,-.9697,8.5042;1.6167,-.6133,8.2518;.6794,-2.0689,8.6107;.1854,-.3605,9.8452;-.8023,-.7516,10.1478;.0569,.7319,9.7201;1.1929,-.6309,10.9598;.8672,-.1834,11.9145;1.3208,-1.7158,11.1239;2.1849,-.2123,10.7122;-4.2616,-2.4626,6.7221;-4.4412,-1.7901,7.618;-2.6388,-.8504,6.3205;-2.2003,-.1911,5.565;-2.8218,2.4767,5.5021;-1.7592,2.204,5.6307;-2.8613,3.4093,4.9139;-3.3024,1.687,4.8989;-3.5147,2.6612,6.8504;-3.0829,3.5419,7.3577;-4.5801,2.9052,6.6811;-3.4255,1.4777,7.8149;-3.9096,1.7551,8.7685;-2.3782,1.2486,8.0749;-4.1557,.2224,7.3677;-4.4861,-.6363,8.2455;-4.849,.3893,6.5129;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-739.261690273825</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">
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                     <array dataType="xsd:double" dictRef="cc:frequency" size="135">-944.64606679 19.75408254 30.45285792 37.83253726 41.37206012 54.42666165 66.17703855 77.65206643 98.04026444 109.64197014 120.86395447 143.90135287 166.58486493 193.07595443 207.75592442 241.83580259 250.64214486 264.27496716 266.43365754 274.44156836 293.28856815 306.71118937 317.76082805 324.10919063 399.50885648 416.27342695 434.76506771 447.48766550 503.83760853 544.16053864 570.22565182 621.86598876 726.89081797 742.44302633 748.06396650 773.43619291 777.98404119 787.20167121 814.40990246 858.17859415 871.41595737 885.24071533 906.53857507 913.65755805 914.04390656 953.37165905 968.74756327 1003.43683611 1006.16723957 1009.58989902 1019.88538952 1047.24930059 1068.39720390 1083.29872147 1110.47696169 1115.08064925 1118.91674438 1126.72700887 1128.70167889 1139.67710186 1146.86474199 1162.34025870 1167.40417535 1199.01073007 1225.45920451 1231.11743322 1245.23916161 1269.25317640 1281.54007373 1294.52502396 1309.81333114 1315.94734248 1317.31461994 1333.69167833 1342.03248615 1348.68898271 1359.27532999 1367.72726509 1391.12056274 1397.28398677 1404.01884054 1416.44623379 1419.22024440 1427.45164068 1432.01427321 1432.36218545 1435.37965457 1459.77168589 1462.36105847 1482.39337837 1484.24319796 1486.81563814 1488.46878370 1489.60987207 1492.67527360 1494.08652323 1496.81118302 1497.80553027 1501.22934029 1502.53725878 1507.93560249 1520.30591271 1539.07740997 1634.70318190 1686.99103519 1848.09199527 2974.99170164 3018.91270782 3022.31072078 3027.07907024 3030.77899513 3031.07048311 3031.38643074 3033.76833995 3036.61565779 3037.66765182 3038.40217704 3051.13117271 3057.50891022 3068.16912532 3069.04710251 3083.40427304 3087.99028850 3088.49730028 3089.67613600 3093.11496795 3115.10177640 3115.80173206 3118.65711746 3122.96083512 3125.48551038 3125.72127654 3127.07742773 3129.98558194 3200.90874503</array>
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                        <atom elementType="H" id="a9" x3="-3.72469955" y3="-1.11110356" z3="1.21643853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.36344517" y3="0.59666132" z3="0.96194987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.52814533" y3="-0.71995007" z3="-0.53362606">
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                        </atom>
                        <atom elementType="H" id="a12" x3="-2.45350579" y3="0.00693733" z3="-1.36193187">
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                        <atom elementType="H" id="a13" x3="-2.75715576" y3="-1.69616092" z3="-1.00223606">
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                        <atom elementType="C" id="a14" x3="-1.17886678" y3="-0.86904976" z3="0.11875347">
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                        <atom elementType="C" id="a15" x3="1.34204639" y3="-0.94083007" z3="-0.14321582">
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                        <atom elementType="H" id="a16" x3="1.21670251" y3="-2.02127762" z3="0.05648101">
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                        <atom elementType="H" id="a17" x3="1.76290639" y3="-0.53061038" z3="0.79278809">
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                        <atom elementType="C" id="a18" x3="2.31530195" y3="-0.74981521" z3="-1.30759881">
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                        <atom elementType="H" id="a20" x3="1.89063753" y3="-1.22820504" z3="-2.20948456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="3.71529202" y3="-1.31180291" z3="-1.05415133">
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                        <atom elementType="H" id="a22" x3="4.29603972" y3="-1.25325519" z3="-1.99380586">
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                        <atom elementType="H" id="a23" x3="3.63807218" y3="-2.38878219" z3="-0.8089488">
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                        <atom elementType="C" id="a24" x3="4.49595693" y3="-0.5966955" z3="0.05078673">
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                        <atom elementType="H" id="a25" x3="3.96378961" y3="-0.69600393" z3="1.01356629">
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                        <atom elementType="H" id="a26" x3="4.52503022" y3="0.48717078" z3="-0.17258816">
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="C" id="a45" x3="-0.1048668" y3="1.13628482" z3="1.1243107">
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                        </atom>
                        <atom elementType="O" id="a46" x3="0.12987341" y3="0.41229099" z3="2.14303673">
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                        </atom>
                        <atom elementType="H" id="a47" x3="-1.15058979" y3="1.47887141" z3="0.95636474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" 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 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s32s45;s45;/rC:-5.576,-1.3782,-.9049;-6.5936,-1.1921,-1.2888;-5.6345,-2.2179,-.1893;-4.96,-1.7086,-1.7596;-5.006,-.1282,-.2363;-5.7194,.2277,.5284;-4.9277,.6857,-.982;-3.647,-.3338,.4372;-3.7247,-1.1111,1.2164;-3.3634,.5967,.9619;-2.5281,-.72,-.5336;-2.4535,.0069,-1.3619;-2.7572,-1.6962,-1.0022;-1.1789,-.869,.1188;1.342,-.9408,-.1432;1.2167,-2.0213,.0565;1.7629,-.5306,.7928;2.3153,-.7498,-1.3076;2.3974,.3283,-1.5479;1.8906,-1.2282,-2.2095;3.7153,-1.3118,-1.0542;4.296,-1.2533,-1.9938;3.6381,-2.3888,-.8089;4.496,-.5967,.0508;3.9638,-.696,1.0136;4.525,.4872,-.1726;5.9201,-1.1227,.2104;6.4578,-.592,1.0147;5.9196,-2.1988,.4602;6.4993,-.9976,-.7221;-1.1381,-1.4217,1.2858;-.5003,-.7158,1.9038;-.014,-.3258,-.4257;-.126,.1781,-1.3908;-.0928,2.9128,-1.5562;.6708,2.3583,-2.1302;-.3607,3.8134,-2.1347;-.9953,2.2802,-1.4962;.4239,3.2968,-.1715;1.2424,4.0294,-.2847;-.3759,3.824,.3815;.9448,2.1456,.6901;1.3418,2.5567,1.6357;1.7992,1.6387,.2105;-.1049,1.1363,1.1243;.1299,.4123,2.143;-1.1506,1.4789,.9564;</scalar>
</formula>
</molecule>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
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                        </atom>
                        <atom elementType="H" id="a2" x3="-6.59362777" y3="-1.19211715" z3="-1.28877959">
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                        </atom>
                        <atom elementType="H" id="a3" x3="-5.6345288" y3="-2.21793284" z3="-0.18928162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.95997432" y3="-1.70855242" z3="-1.7595526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.00604856" y3="-0.12820479" z3="-0.23630903">
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                        </atom>
                        <atom elementType="H" id="a6" x3="-5.71941903" y3="0.22769612" z3="0.52838926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.92770831" y3="0.68567121" z3="-0.98198538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.64695543" y3="-0.33384103" z3="0.43716705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.72469955" y3="-1.11110356" z3="1.21643853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.36344517" y3="0.59666132" z3="0.96194987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.52814533" y3="-0.71995007" z3="-0.53362606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.45350579" y3="0.00693733" z3="-1.36193187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.75715576" y3="-1.69616092" z3="-1.00223606">
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                        </atom>
                        <atom elementType="C" id="a14" x3="-1.17886678" y3="-0.86904976" z3="0.11875347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="1.34204639" y3="-0.94083007" z3="-0.14321582">
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                        </atom>
                        <atom elementType="H" id="a16" x3="1.21670251" y3="-2.02127762" z3="0.05648101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="C" id="a18" x3="2.31530195" y3="-0.74981521" z3="-1.30759881">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-0.1048668" y3="1.13628482" z3="1.1243107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="0.12987341" y3="0.41229099" z3="2.14303673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-1.15058979" y3="1.47887141" z3="0.95636474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" 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 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/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;s32s45;s45;/rC:-5.576,-1.3782,-.9049;-6.5936,-1.1921,-1.2888;-5.6345,-2.2179,-.1893;-4.96,-1.7086,-1.7596;-5.006,-.1282,-.2363;-5.7194,.2277,.5284;-4.9277,.6857,-.982;-3.647,-.3338,.4372;-3.7247,-1.1111,1.2164;-3.3634,.5967,.9619;-2.5281,-.72,-.5336;-2.4535,.0069,-1.3619;-2.7572,-1.6962,-1.0022;-1.1789,-.869,.1188;1.342,-.9408,-.1432;1.2167,-2.0213,.0565;1.7629,-.5306,.7928;2.3153,-.7498,-1.3076;2.3974,.3283,-1.5479;1.8906,-1.2282,-2.2095;3.7153,-1.3118,-1.0542;4.296,-1.2533,-1.9938;3.6381,-2.3888,-.8089;4.496,-.5967,.0508;3.9638,-.696,1.0136;4.525,.4872,-.1726;5.9201,-1.1227,.2104;6.4578,-.592,1.0147;5.9196,-2.1988,.4602;6.4993,-.9976,-.7221;-1.1381,-1.4217,1.2858;-.5003,-.7158,1.9038;-.014,-.3258,-.4257;-.126,.1781,-1.3908;-.0928,2.9128,-1.5562;.6708,2.3583,-2.1302;-.3607,3.8134,-2.1347;-.9953,2.2802,-1.4962;.4239,3.2968,-.1715;1.2424,4.0294,-.2847;-.3759,3.824,.3815;.9448,2.1456,.6901;1.3418,2.5567,1.6357;1.7992,1.6387,.2105;-.1049,1.1363,1.1243;.1299,.4123,2.143;-1.1506,1.4789,.9564;</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">-739.261690273825</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429290265524</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.832400008301</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">0.447248253676</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451024991953</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.810665281872</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">0.000054040558</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">0.000120298659</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.378921603240</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.882768670585</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">-739.261690273825</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429290265524</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.832400008301</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">0.447248253676</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451024991953</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.810665281872</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">0.000054040558</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">0.000120298659</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.378921603240</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.882768670585</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-5.81192041" y3="-2.80904337" z3="2.03460798">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="-6.29642501" y3="-2.74331357" z3="1.04545875">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="-6.10464447" y3="-3.77241355" z3="2.48949403">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="-4.72161561" y3="-2.83701954" z3="1.86298598">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-6.22254876" y3="-1.63671283" z3="2.92428514">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-7.32527396" y3="-1.58416012" z3="2.96380344">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-5.88881868" y3="-0.68833333" z3="2.46193775">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-5.69633398" y3="-1.7159391" z3="4.35948953">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-6.06255521" y3="-2.6358528" z3="4.84640432">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-6.1162446" y3="-0.87521417" z3="4.94126813">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-4.16936214" y3="-1.67946927" z3="4.4608921">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-3.75808761" y3="-0.79857807" z3="3.93657272">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-3.73775972" y3="-2.56529917" z3="3.95685492">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a14" x3="-3.65116869" y3="-1.70192257" z3="5.87487716">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C" id="a15" x3="-1.73643937" y3="-1.24413372" z3="7.47269584">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a16" x3="-1.65838787" y3="-2.34651154" z3="7.51304345">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a17" x3="-2.19763683" y3="-0.96116161" z3="8.43640241">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a18" x3="-0.33700635" y3="-0.6410722" z3="7.34076847">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a19" x3="-0.41634557" y3="0.45922674" z3="7.24111081">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a20" x3="0.11732569" y3="-0.99720157" z3="6.39771551">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a21" x3="0.60032556" y3="-0.9696624" z3="8.50415807">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a22" x3="1.61667903" y3="-0.61330254" z3="8.25180979">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a23" x3="0.67935608" y3="-2.06891868" z3="8.61074779">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a24" x3="0.18541044" y3="-0.36047134" z3="9.84521589">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a25" x3="-0.80225128" y3="-0.75157547" z3="10.14782223">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a26" x3="0.05688128" y3="0.73192219" z3="9.72005859">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a27" x3="1.19289651" y3="-0.63088624" z3="10.95979235">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a28" x3="0.86721552" y3="-0.18339438" z3="11.91445892">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a29" x3="1.32078421" y3="-1.71582157" z3="11.12394828">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a30" x3="2.18493647" y3="-0.21231957" z3="10.71217742">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="O" id="a31" x3="-4.26163209" y3="-2.4626156" z3="6.7221158">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="H" id="a32" x3="-4.44124741" y3="-1.79011787" z3="7.61796284">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a33" x3="-2.63881586" y3="-0.85043732" z3="6.32045583">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a34" x3="-2.20025015" y3="-0.19107537" z3="5.56496852">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a35" x3="-2.8218282" y3="2.47667085" z3="5.50214851">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a36" x3="-1.75924011" y3="2.20398584" z3="5.63065006">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a37" x3="-2.86129521" y3="3.40933826" z3="4.91386826">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a38" x3="-3.30238206" y3="1.68703913" z3="4.89887902">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a39" x3="-3.51466701" y3="2.6611866" z3="6.85037477">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a40" x3="-3.08292001" y3="3.54194868" z3="7.35766859">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a41" x3="-4.5801212" y3="2.90518875" z3="6.68107443">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a42" x3="-3.42546966" y3="1.4777067" z3="7.81490449">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a43" x3="-3.9096257" y3="1.75509567" z3="8.76847472">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a44" x3="-2.37818514" y3="1.24858645" z3="8.07488609">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a45" x3="-4.15570754" y3="0.22239256" z3="7.36767318">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="O" id="a46" x3="-4.4860976" y3="-0.6363155" z3="8.24547477">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="H" id="a47" x3="-4.84898379" y3="0.38931482" z3="6.51291416">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" 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 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
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