<?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="-4.60171152" y3="0.42669577" z3="2.03157257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.89637682" y3="0.72514643" z3="1.0112324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.83299595" y3="1.13973943" z3="2.38082419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.49004429" y3="0.54760405" z3="2.67573212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.07108685" y3="-1.00565348" z3="2.04943255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.2616785" y3="-1.10101517" z3="1.30380321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.86817149" y3="-1.70064598" z3="1.72639455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.52530841" y3="-1.46124895" z3="3.4050847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.69625064" y3="-0.79638011" z3="3.71253335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.09311587" y3="-2.47224475" z3="3.30025934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.58384233" y3="-1.4911831" z3="4.52042746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.42250145" y3="-2.146299" z3="4.23291161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.97793831" y3="-0.47316145" z3="4.68905126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.00060037" y3="-1.9858945" z3="5.81106342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.07417097" y3="-1.72843622" z3="7.42916997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.61087791" y3="-2.52970769" z3="6.82353379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.42747739" y3="-2.22681977" z3="8.35117332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.01033054" y3="-0.68430752" z3="7.76171418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.44882189" y3="0.10923988" z3="8.39489261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.68640031" y3="-0.18956778" z3="6.82707696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.19617346" y3="-1.28512981" z3="8.48188597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.68133036" y3="-2.02841281" z3="7.81976552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16380254" y3="-1.84938092" z3="9.36207202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.2369318" y3="-0.26115288" z3="8.94272653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.0173726" y3="-0.78948937" z3="9.51941644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.76172919" y3="0.44568708" z3="9.64908247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.89884617" y3="0.52176966" z3="7.80980391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.17570839" y3="1.16025739" z3="7.2732847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.6959335" y3="1.18029128" z3="8.19565217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.35572034" y3="-0.16097186" z3="7.0704762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.27416554" y3="-3.18870685" z3="6.17811781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.44560332" y3="-3.12564641" z3="7.26614937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.25756736" y3="-1.15223661" z3="6.665173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.13653384" y3="-0.12499507" z3="6.29771212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.35046806" y3="1.83139578" z3="7.69738743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.42191777" y3="1.31992237" z3="6.72141154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.2401936" y3="2.91031403" z3="7.49467138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.31121826" y3="1.68364927" z3="8.2225825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.17767593" y3="1.31155486" z3="8.52784956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.2458759" y3="1.41303401" z3="7.94451799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.04630963" y3="1.9604638" z3="9.4120841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.32970246" y3="-0.12527614" z3="9.02888195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.1391817" y3="-0.16284502" z3="9.78390974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.4191755" y3="-0.4585465" z3="9.55511531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.73028754" y3="-1.19631486" z3="8.02663441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.72830719" y3="-2.41176057" z3="8.43005493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.57954189" y3="-0.87399664" z3="7.38104923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6017,.4267,2.0316;-4.8964,.7251,1.0112;-3.833,1.1397,2.3808;-5.49,.5476,2.6757;-4.0711,-1.0057,2.0494;-3.2617,-1.101,1.3038;-4.8682,-1.7006,1.7264;-3.5253,-1.4612,3.4051;-2.6963,-.7964,3.7125;-3.0931,-2.4722,3.3003;-4.5838,-1.4912,4.5204;-5.4225,-2.1463,4.2329;-4.9779,-.4732,4.6891;-4.0006,-1.9859,5.8111;-2.0742,-1.7284,7.4292;-1.6109,-2.5297,6.8235;-2.4275,-2.2268,8.3512;-1.0103,-.6843,7.7617;-1.4488,.1092,8.3949;-.6864,-.1896,6.8271;.1962,-1.2851,8.4819;.6813,-2.0284,7.8198;-.1638,-1.8494,9.3621;1.2369,-.2612,8.9427;2.0174,-.7895,9.5194;.7617,.4457,9.6491;1.8988,.5218,7.8098;1.1757,1.1603,7.2733;2.6959,1.1803,8.1957;2.3557,-.161,7.0705;-4.2742,-3.1887,6.1781;-4.4456,-3.1256,7.2661;-3.2576,-1.1522,6.6652;-3.1365,-.125,6.2977;-5.3505,1.8314,7.6974;-5.4219,1.3199,6.7214;-5.2402,2.9103,7.4947;-6.3112,1.6836,8.2226;-4.1777,1.3116,8.5278;-3.2459,1.413,7.9445;-4.0463,1.9605,9.4121;-4.3297,-.1253,9.0289;-5.1392,-.1628,9.7839;-3.4192,-.4585,9.5551;-4.7303,-1.1963,8.0266;-4.7283,-2.4118,8.4301;-5.5795,-.874,7.381;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261893552148</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">0.025307026862 0.002349972959 0.027953092752 0.005924904024</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">-0.131838932 0.000043453 0.000078190 0.000108319 0.000159990 0.000400461 0.000524142 0.000879101 0.000961620 0.001027829 0.001423395 0.001877805 0.002175119 0.003113318 0.003594375 0.004414590 0.005007543 0.006058730 0.006996958 0.007897341 0.009339530 0.011574445 0.012537842 0.013853980 0.016199272 0.018166519 0.020581033 0.023278057 0.026073722 0.029863374 0.031692984 0.032762471 0.033275851 0.035256216 0.039435441 0.040382177 0.042934189 0.045290378 0.046934856 0.047232439 0.047806727 0.052292570 0.052974538 0.053090236 0.053400836 0.056367045 0.056957497 0.057637363 0.061046105 0.066859813 0.066955572 0.070098577 0.071951051 0.075239908 0.076331595 0.076964080 0.078092393 0.080739893 0.082617349 0.084372411 0.094784880 0.097070562 0.098864598 0.107017687 0.109559387 0.110844866 0.112318011 0.112992767 0.114247703 0.118845486 0.127223341 0.131416529 0.133378231 0.136313561 0.140371291 0.144142981 0.146437084 0.151531944 0.162875238 0.164510290 0.167399087 0.173164811 0.176865209 0.181650357 0.194441557 0.202883171 0.206110268 0.215269099 0.221173487 0.231020406 0.237542471 0.276177925 0.298386214 0.316316484 0.335164375 0.373484351 0.399738081 0.421382787 0.467297952 0.524009192 0.533284515 0.588867961 0.606253087 0.619694426 0.633224221 0.696578910 0.745530663 0.757382959 0.768867983 0.770269470 0.773717292 0.777351827 0.782216795 0.794461856 0.797546043 0.798358819 0.802073674 0.826060303 0.826963622 0.834118345 0.839360063 0.845709761 0.860384358 0.875396414 0.879724103 0.898203371 0.904215817 0.906732185 0.910989233 0.924340881 0.927694924 0.932843337 1.050584869 1.074468645 1.296222984</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="-4.60247515" y3="0.42674954" z3="2.03045708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.89650992" y3="0.72598719" z3="1.0101994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.83326817" y3="1.1389161" z3="2.38057998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.49070171" y3="0.54801629" z3="2.67466239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.07304096" y3="-1.00602439" z3="2.04849428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.26276728" y3="-1.10175079" z3="1.3038147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.87025014" y3="-1.70045861" z3="1.72462768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.52977481" y3="-1.46066243" z3="3.40491956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.69977514" y3="-0.79681802" z3="3.7121651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.09781076" y3="-2.4721519" z3="3.30252734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.58683551" y3="-1.48630264" z3="4.5216374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.42515062" y3="-2.14426458" z3="4.23962258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.98254557" y3="-0.46822755" z3="4.68525918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.99434315" y3="-1.97687728" z3="5.81011034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.07149295" y3="-1.72736795" z3="7.43005525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.60545685" y3="-2.5367887" z3="6.83678285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.43491683" y3="-2.21737753" z3="8.35308784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.00729864" y3="-0.68473723" z3="7.76386971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.44654668" y3="0.10955065" z3="8.39587446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.68343643" y3="-0.19084983" z3="6.82886661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.19844923" y3="-1.28540976" z3="8.48404275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.68309743" y3="-2.02848518" z3="7.82136508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16153635" y3="-1.84991505" z3="9.36408587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.23871092" y3="-0.26095854" z3="8.94407645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.01962787" y3="-0.78860537" z3="9.52062973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.76308166" y3="0.44597506" z3="9.65007779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.89940795" y3="0.52182268" z3="7.81031088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.17571722" y3="1.15986366" z3="7.27399495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.69653618" y3="1.18069886" z3="8.19539472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.35584325" y3="-0.16101919" z3="7.07081623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.26768233" y3="-3.1867252" z3="6.17838638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.44171652" y3="-3.12473105" z3="7.25395468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.23346317" y3="-1.15097798" z3="6.63993558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.11652899" y3="-0.12101306" z3="6.28143769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.35138463" y3="1.82926066" z3="7.69602023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.42322894" y3="1.31782619" z3="6.72014152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.23972408" y3="2.90807936" z3="7.49325109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.31212909" y3="1.68376073" z3="8.22188851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.1788514" y3="1.30809667" z3="8.52584687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.24744741" y3="1.40640754" z3="7.94168039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.04514653" y3="1.95871983" z3="9.40860598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.33408291" y3="-0.12718778" z3="9.03298822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13600482" y3="-0.15261899" z3="9.79755593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.42097096" y3="-0.46336834" z3="9.55279733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.75824064" y3="-1.20241389" z3="8.04735076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.73326068" y3="-2.41391879" z3="8.42817285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.59215903" y3="-0.88238613" z3="7.38292965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6025,.4267,2.0305;-4.8965,.726,1.0102;-3.8333,1.1389,2.3806;-5.4907,.548,2.6747;-4.073,-1.006,2.0485;-3.2628,-1.1018,1.3038;-4.8703,-1.7005,1.7246;-3.5298,-1.4607,3.4049;-2.6998,-.7968,3.7122;-3.0978,-2.4722,3.3025;-4.5868,-1.4863,4.5216;-5.4252,-2.1443,4.2396;-4.9825,-.4682,4.6853;-3.9943,-1.9769,5.8101;-2.0715,-1.7274,7.4301;-1.6055,-2.5368,6.8368;-2.4349,-2.2174,8.3531;-1.0073,-.6847,7.7639;-1.4465,.1096,8.3959;-.6834,-.1908,6.8289;.1984,-1.2854,8.484;.6831,-2.0285,7.8214;-.1615,-1.8499,9.3641;1.2387,-.261,8.9441;2.0196,-.7886,9.5206;.7631,.446,9.6501;1.8994,.5218,7.8103;1.1757,1.1599,7.274;2.6965,1.1807,8.1954;2.3558,-.161,7.0708;-4.2677,-3.1867,6.1784;-4.4417,-3.1247,7.254;-3.2335,-1.151,6.6399;-3.1165,-.121,6.2814;-5.3514,1.8293,7.696;-5.4232,1.3178,6.7201;-5.2397,2.9081,7.4933;-6.3121,1.6838,8.2219;-4.1789,1.3081,8.5258;-3.2474,1.4064,7.9417;-4.0451,1.9587,9.4086;-4.3341,-.1272,9.033;-5.136,-.1526,9.7976;-3.421,-.4634,9.5528;-4.7582,-1.2024,8.0474;-4.7333,-2.4139,8.4282;-5.5922,-.8824,7.3829;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261553548597</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">0.005854246117 0.000659322148 0.031245877075 0.008421554789</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">-0.123451673 0.000015204 0.000073991 0.000083618 0.000160548 0.000381051 0.000522958 0.000849790 0.000954383 0.001029269 0.001394309 0.001879380 0.002131812 0.003064037 0.003595273 0.004401298 0.004997346 0.005858060 0.007000336 0.007923145 0.008841991 0.011576032 0.012286276 0.013703547 0.015849018 0.018163223 0.020502904 0.023210745 0.026064499 0.029864080 0.031642787 0.032761322 0.033275421 0.035254935 0.039437929 0.040328354 0.042922775 0.045302689 0.046938996 0.047231455 0.047795146 0.052238923 0.052975008 0.053090466 0.053408283 0.056366428 0.056957764 0.057628599 0.061056221 0.066858508 0.066954975 0.070096785 0.071949625 0.075227131 0.076338791 0.076963838 0.078095541 0.080740763 0.082612352 0.084367123 0.094773582 0.097076278 0.098870928 0.106976494 0.109548478 0.110851377 0.112317449 0.112992604 0.114335382 0.118828920 0.127220414 0.131429448 0.133381640 0.136315082 0.140379425 0.144164957 0.146461728 0.151536741 0.162874947 0.164556926 0.167401442 0.173175995 0.176917514 0.181658749 0.194441381 0.202936789 0.206115125 0.215260699 0.221195207 0.231020556 0.237555928 0.276179159 0.298467401 0.316314530 0.335164358 0.373490744 0.399839037 0.421385521 0.467318008 0.524061575 0.533292817 0.588904300 0.606253212 0.619742585 0.633223634 0.696580774 0.745530633 0.757385837 0.768867978 0.770286404 0.773778058 0.777431580 0.782216786 0.794462004 0.797546244 0.798365954 0.802073783 0.826065690 0.826970931 0.834129718 0.839360107 0.845767181 0.860423892 0.875402997 0.879728147 0.898336234 0.904293536 0.906733279 0.911044252 0.924356104 0.927699715 0.932884927 1.050846915 1.074506419 1.296494754</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="-4.60722072" y3="0.42829836" z3="2.02464947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.89880213" y3="0.72961453" z3="1.00429727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.83584369" y3="1.13726743" z3="2.37668264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.49558657" y3="0.55194608" z3="2.66818941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.08268995" y3="-1.00622507" z3="2.04315809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.2725876" y3="-1.10502988" z3="1.29860357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.88204151" y3="-1.69855813" z3="1.72008927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.53978183" y3="-1.45962535" z3="3.3996626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.70545667" y3="-0.79900764" z3="3.70218926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.11300811" y3="-2.47363492" z3="3.30057582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.58953797" y3="-1.4764997" z3="4.52275585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.43207724" y3="-2.13360649" z3="4.2509735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.98243792" y3="-0.45688465" z3="4.68430672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.98443153" y3="-1.96950946" z3="5.80665363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.06607298" y3="-1.72254585" z3="7.4357989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.60048035" y3="-2.54710216" z3="6.86236135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.44364703" y3="-2.1962854" z3="8.3619466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.99752335" y3="-0.68429538" z3="7.76900459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43534054" y3="0.11364944" z3="8.39792008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.67036616" y3="-0.19425641" z3="6.83325158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.20606156" y3="-1.28562207" z3="8.49186987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.69051862" y3="-2.02987291" z3="7.83039802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15455821" y3="-1.84871609" z3="9.37262526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.24634963" y3="-0.26022124" z3="8.94971748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.02894431" y3="-0.78627623" z3="9.52543654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.77105158" y3="0.44705577" z3="9.6556331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.90359768" y3="0.52209918" z3="7.81354391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.17797938" y3="1.15915838" z3="7.27868608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.70136824" y3="1.18185622" z3="8.19570297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.35811645" y3="-0.16112279" z3="7.07321445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.25567332" y3="-3.18006849" z3="6.17805355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.44989009" y3="-3.10630957" z3="7.26328021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.20934389" y3="-1.14644041" z3="6.62148834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.08528311" y3="-0.11801865" z3="6.26144761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.35494151" y3="1.82163178" z3="7.69270206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.42945568" y3="1.30834051" z3="6.71801659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.2379897" y3="2.89928084" z3="7.48701632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.3160996" y3="1.6828104" z3="8.21974818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.1836728" y3="1.29786276" z3="8.52252125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.25372905" y3="1.38592683" z3="7.93488349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.04320937" y3="1.95174133" z3="9.40161035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.34470592" y3="-0.13448453" z3="9.03626398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13949588" y3="-0.15111331" z3="9.8091771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.42929198" y3="-0.47550931" z3="9.54890785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.77792562" y3="-1.20423326" z3="8.05448087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.73879512" y3="-2.41847094" z3="8.41740753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.60247676" y3="-0.88965625" z3="7.37844869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6072,.4283,2.0246;-4.8988,.7296,1.0043;-3.8358,1.1373,2.3767;-5.4956,.5519,2.6682;-4.0827,-1.0062,2.0432;-3.2726,-1.105,1.2986;-4.882,-1.6986,1.7201;-3.5398,-1.4596,3.3997;-2.7055,-.799,3.7022;-3.113,-2.4736,3.3006;-4.5895,-1.4765,4.5228;-5.4321,-2.1336,4.251;-4.9824,-.4569,4.6843;-3.9844,-1.9695,5.8067;-2.0661,-1.7225,7.4358;-1.6005,-2.5471,6.8624;-2.4436,-2.1963,8.3619;-.9975,-.6843,7.769;-1.4353,.1136,8.3979;-.6704,-.1943,6.8333;.2061,-1.2856,8.4919;.6905,-2.0299,7.8304;-.1546,-1.8487,9.3726;1.2463,-.2602,8.9497;2.0289,-.7863,9.5254;.7711,.4471,9.6556;1.9036,.5221,7.8135;1.178,1.1592,7.2787;2.7014,1.1819,8.1957;2.3581,-.1611,7.0732;-4.2557,-3.1801,6.1781;-4.4499,-3.1063,7.2633;-3.2093,-1.1464,6.6215;-3.0853,-.118,6.2614;-5.3549,1.8216,7.6927;-5.4295,1.3083,6.718;-5.238,2.8993,7.487;-6.3161,1.6828,8.2197;-4.1837,1.2979,8.5225;-3.2537,1.3859,7.9349;-4.0432,1.9517,9.4016;-4.3447,-.1345,9.0363;-5.1395,-.1511,9.8092;-3.4293,-.4755,9.5489;-4.7779,-1.2042,8.0545;-4.7388,-2.4185,8.4174;-5.6025,-.8897,7.3784;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261759803919</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">0.002271215952 0.000470318421 0.024760140925 0.008421267958</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">-0.124886445 -0.000098748 0.000064516 0.000080717 0.000157823 0.000358829 0.000520601 0.000850749 0.000952565 0.001027318 0.001413828 0.001869109 0.002132017 0.003153940 0.003608898 0.004432111 0.005006683 0.006189895 0.007004753 0.007926202 0.009861943 0.011576713 0.012551479 0.013978532 0.016666352 0.018244164 0.020766559 0.023603144 0.026129155 0.029872481 0.031788770 0.032775202 0.033286584 0.035255179 0.039448136 0.040936154 0.043067054 0.045310468 0.046943793 0.047248592 0.048074048 0.052352087 0.052975377 0.053090466 0.053431837 0.056374301 0.056957728 0.057626251 0.061062600 0.066861763 0.066999411 0.070098307 0.071950770 0.075226806 0.076342711 0.076963817 0.078095788 0.080740725 0.082614520 0.084373871 0.094788839 0.097085373 0.098872338 0.107066261 0.109551894 0.110851586 0.112323746 0.113003657 0.114334420 0.118847931 0.127300829 0.131503733 0.133387474 0.136318962 0.140443196 0.144187769 0.146462855 0.151573000 0.162904647 0.164556375 0.167402394 0.173176459 0.176916738 0.181673121 0.194610545 0.203032966 0.206129240 0.215261079 0.221202003 0.231158801 0.237566561 0.276344329 0.299249327 0.316409625 0.335518393 0.373662720 0.399943576 0.421422508 0.467318594 0.524112774 0.533293055 0.588922348 0.606253207 0.619788773 0.633231140 0.696589713 0.745530645 0.757387675 0.768882928 0.770291119 0.773831068 0.777444093 0.782218545 0.794463038 0.797546215 0.798381415 0.802075889 0.826083260 0.826993086 0.834132024 0.839360185 0.845797035 0.860440922 0.875404081 0.879735969 0.898340692 0.904317781 0.906734909 0.911051875 0.924386026 0.927700043 0.932888808 1.050845578 1.074564926 1.296498468</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="-4.61661319" y3="0.42993268" z3="2.01838944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.90804271" y3="0.73128232" z3="0.99793935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.84043602" y3="1.13504507" z3="2.36763145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.50328628" y3="0.55999977" z3="2.66306072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.10053517" y3="-1.00776659" z3="2.03805106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.29734683" y3="-1.11406499" z3="1.28693829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.90680165" y3="-1.69623437" z3="1.72365207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.54733487" y3="-1.46074607" z3="3.39099689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.70367454" y3="-0.80638593" z3="3.68152959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.13152881" y3="-2.47915799" z3="3.290637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.58470025" y3="-1.46433753" z3="4.52594567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.43790995" y3="-2.11156654" z3="4.2630992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.96403155" y3="-0.43994778" z3="4.69077282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.97638633" y3="-1.96433614" z3="5.8061867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.06081758" y3="-1.71932721" z3="7.44468026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.59918202" y3="-2.54989758" z3="6.87802736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.44208109" y3="-2.18488133" z3="8.372864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98754935" y3="-0.68366435" z3="7.77392936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42295158" y3="0.12019267" z3="8.3972695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.65539077" y3="-0.20058446" z3="6.83626547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.21307782" y3="-1.28474432" z3="8.50310618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.69774781" y3="-2.03325779" z3="7.84656462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15026182" y3="-1.84273542" z3="9.38603589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.25524841" y3="-0.25963043" z3="8.95855069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.03846195" y3="-0.78590197" z3="9.53335897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.78215777" y3="0.44865553" z3="9.66493899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.91139687" y3="0.52153969" z3="7.82090599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.18548808" y3="1.1597003" z3="7.28780403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.71102118" y3="1.18020164" z3="8.201148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.3632527" y3="-0.16232094" z3="7.07951896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.25237323" y3="-3.17332017" z3="6.17500522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.4502361" y3="-3.10200307" z3="7.25793557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.20356907" y3="-1.14411639" z3="6.62860853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.07322832" y3="-0.11719003" z3="6.26517763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.36010505" y3="1.814797" z3="7.68731453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.43695392" y3="1.29699764" z3="6.71515246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.24064179" y3="2.8910435" z3="7.47617685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.32113405" y3="1.6804606" z3="8.21578904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.18930993" y3="1.29220858" z3="8.51852194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.25953624" y3="1.37747312" z3="7.93053797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.04808531" y3="1.94713419" z3="9.39647256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.35074295" y3="-0.13935218" z3="9.03203737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14973335" y3="-0.16034908" z3="9.79960799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.43754645" y3="-0.48002894" z3="9.54852397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.77179447" y3="-1.20657656" z3="8.04286468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.73676859" y3="-2.42122612" z3="8.40862862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.59671544" y3="-0.89167473" z3="7.36719839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6166,.4299,2.0184;-4.908,.7313,.9979;-3.8404,1.135,2.3676;-5.5033,.56,2.6631;-4.1005,-1.0078,2.0381;-3.2973,-1.1141,1.2869;-4.9068,-1.6962,1.7237;-3.5473,-1.4607,3.391;-2.7037,-.8064,3.6815;-3.1315,-2.4792,3.2906;-4.5847,-1.4643,4.5259;-5.4379,-2.1116,4.2631;-4.964,-.4399,4.6908;-3.9764,-1.9643,5.8062;-2.0608,-1.7193,7.4447;-1.5992,-2.5499,6.878;-2.4421,-2.1849,8.3729;-.9875,-.6837,7.7739;-1.423,.1202,8.3973;-.6554,-.2006,6.8363;.2131,-1.2847,8.5031;.6977,-2.0333,7.8466;-.1503,-1.8427,9.386;1.2552,-.2596,8.9586;2.0385,-.7859,9.5334;.7822,.4487,9.6649;1.9114,.5215,7.8209;1.1855,1.1597,7.2878;2.711,1.1802,8.2011;2.3633,-.1623,7.0795;-4.2524,-3.1733,6.175;-4.4502,-3.102,7.2579;-3.2036,-1.1441,6.6286;-3.0732,-.1172,6.2652;-5.3601,1.8148,7.6873;-5.437,1.297,6.7152;-5.2406,2.891,7.4762;-6.3211,1.6805,8.2158;-4.1893,1.2922,8.5185;-3.2595,1.3775,7.9305;-4.0481,1.9471,9.3965;-4.3507,-.1394,9.032;-5.1497,-.1603,9.7996;-3.4375,-.48,9.5485;-4.7718,-1.2066,8.0429;-4.7368,-2.4212,8.4086;-5.5967,-.8917,7.3672;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261859118781</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">0.001371877439 0.000290156199 0.026802095518 0.008421609529</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">-0.125154127 0.000013480 0.000061704 0.000081050 0.000155253 0.000335425 0.000529900 0.000877412 0.000961148 0.001030493 0.001403825 0.001893181 0.002102099 0.003184471 0.003605648 0.004432597 0.005038764 0.006262941 0.007006569 0.007936568 0.009828105 0.011577120 0.012557096 0.013987409 0.016671907 0.018248210 0.020771866 0.023672026 0.026142658 0.029875344 0.031813024 0.032777883 0.033288668 0.035255214 0.039449106 0.041097232 0.043113281 0.045315607 0.046945645 0.047253035 0.048212228 0.052390167 0.052975833 0.053090617 0.053449332 0.056378650 0.056957722 0.057630918 0.061061916 0.066872153 0.067036307 0.070098244 0.071951473 0.075226915 0.076344616 0.076964413 0.078095807 0.080740699 0.082615387 0.084377778 0.094795529 0.097087711 0.098874895 0.107096055 0.109551798 0.110852232 0.112324567 0.113009772 0.114341105 0.118847557 0.127333475 0.131552533 0.133394841 0.136320121 0.140477957 0.144207239 0.146463018 0.151594153 0.162922335 0.164557521 0.167402311 0.173177632 0.176917302 0.181675528 0.194683565 0.203060689 0.206128073 0.215265895 0.221200828 0.231262754 0.237590100 0.276456496 0.299473606 0.316465921 0.335866703 0.373808029 0.399947846 0.421465687 0.467323854 0.524131291 0.533297101 0.588922409 0.606254297 0.619830321 0.633243583 0.696599557 0.745533360 0.757387825 0.768883469 0.770292525 0.773848437 0.777467780 0.782218502 0.794465283 0.797546631 0.798381495 0.802076010 0.826087460 0.826998570 0.834132376 0.839360162 0.845810637 0.860444097 0.875404455 0.879737237 0.898377231 0.904319448 0.906736055 0.911064529 0.924387740 0.927700564 0.932936301 1.050846041 1.074595161 1.296512414</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="-4.62569117" y3="0.43040118" z3="2.01516607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.92281841" y3="0.73042708" z3="0.99595821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.84251791" y3="1.13174752" z3="2.35649782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.50678612" y3="0.56804587" z3="2.6660016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.11873587" y3="-1.01057757" z3="2.03516038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.32414892" y3="-1.12523128" z3="1.27601313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.93304708" y3="-1.69471399" z3="1.73180188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.55511033" y3="-1.46273773" z3="3.3841851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.70174084" y3="-0.81568244" z3="3.66298037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.15073568" y3="-2.4858126" z3="3.28376569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.58066714" y3="-1.45029534" z3="4.52970117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.44479298" y3="-2.08687075" z3="4.27611952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.94428842" y3="-0.42044144" z3="4.69627652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.96498064" y3="-1.95765507" z3="5.80386931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.05439584" y3="-1.71636506" z3="7.44956041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.59482017" y3="-2.55157441" z3="6.88819753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.4389234" y3="-2.17641024" z3="8.37911357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97845694" y3="-0.68276994" z3="7.77655282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.41323028" y3="0.12623125" z3="8.39376337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.64187537" y3="-0.20626626" z3="6.8371428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.21793694" y3="-1.2836771" z3="8.51271571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70266836" y3="-2.03652432" z3="7.8611958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.14982584" y3="-1.83664484" z3="9.39701128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.2614751" y3="-0.25953157" z3="8.96720711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.04337882" y3="-0.7863997" z3="9.54323808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.78920334" y3="0.45057631" z3="9.67231966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.91963857" y3="0.51913308" z3="7.82902116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.19541125" y3="1.15911226" z3="7.29581862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.72116399" y3="1.17571567" z3="8.20885347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.36943252" y3="-0.16628059" z3="7.08782293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.23585194" y3="-3.17015572" z3="6.16514808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.44312894" y3="-3.10126438" z3="7.25293649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.19134006" y3="-1.14011379" z3="6.62680262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.06311547" y3="-0.11090193" z3="6.26943849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.36408648" y3="1.80973896" z3="7.68013362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.43807376" y3="1.29028025" z3="6.70867821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.24458356" y3="2.88560929" z3="7.46744384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.32639753" y3="1.67602399" z3="8.20629292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.19556805" y3="1.28889387" z3="8.51560865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.26346051" y3="1.37607974" z3="7.93179041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.05926193" y3="1.94356078" z3="9.39448943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.35713698" y3="-0.14321313" z3="9.0280224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15984919" y3="-0.16453095" z3="9.79241702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.44593256" y3="-0.48230849" z3="9.54914471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.77363285" y3="-1.21119403" z3="8.03741666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.73325471" y3="-2.42687382" z3="8.39960966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.59552907" y3="-0.89922135" z3="7.35694755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6257,.4304,2.0152;-4.9228,.7304,.996;-3.8425,1.1317,2.3565;-5.5068,.568,2.666;-4.1187,-1.0106,2.0352;-3.3241,-1.1252,1.276;-4.933,-1.6947,1.7318;-3.5551,-1.4627,3.3842;-2.7017,-.8157,3.663;-3.1507,-2.4858,3.2838;-4.5807,-1.4503,4.5297;-5.4448,-2.0869,4.2761;-4.9443,-.4204,4.6963;-3.965,-1.9577,5.8039;-2.0544,-1.7164,7.4496;-1.5948,-2.5516,6.8882;-2.4389,-2.1764,8.3791;-.9785,-.6828,7.7766;-1.4132,.1262,8.3938;-.6419,-.2063,6.8371;.2179,-1.2837,8.5127;.7027,-2.0365,7.8612;-.1498,-1.8366,9.397;1.2615,-.2595,8.9672;2.0434,-.7864,9.5432;.7892,.4506,9.6723;1.9196,.5191,7.829;1.1954,1.1591,7.2958;2.7212,1.1757,8.2089;2.3694,-.1663,7.0878;-4.2359,-3.1702,6.1651;-4.4431,-3.1013,7.2529;-3.1913,-1.1401,6.6268;-3.0631,-.1109,6.2694;-5.3641,1.8097,7.6801;-5.4381,1.2903,6.7087;-5.2446,2.8856,7.4674;-6.3264,1.676,8.2063;-4.1956,1.2889,8.5156;-3.2635,1.3761,7.9318;-4.0593,1.9436,9.3945;-4.3571,-.1432,9.028;-5.1598,-.1645,9.7924;-3.4459,-.4823,9.5491;-4.7736,-1.2112,8.0374;-4.7333,-2.4269,8.3996;-5.5955,-.8992,7.3569;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261930836582</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">0.000502716620 0.000168560030 0.028462039054 0.008422894253</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">-0.125198291 0.000055393 0.000080209 0.000127367 0.000159174 0.000340503 0.000532809 0.000899189 0.000967585 0.001029950 0.001411902 0.001894982 0.002107039 0.003179823 0.003607725 0.004432335 0.005039266 0.006262863 0.007006042 0.007936480 0.009828935 0.011579890 0.012557688 0.013987444 0.016689756 0.018249346 0.020772552 0.023697565 0.026149476 0.029875250 0.031822814 0.032780409 0.033289226 0.035256931 0.039449155 0.041144724 0.043123359 0.045316239 0.046946966 0.047252960 0.048250123 0.052406383 0.052975877 0.053090802 0.053450667 0.056378515 0.056958016 0.057631545 0.061062254 0.066878025 0.067061659 0.070098487 0.071951335 0.075226941 0.076348917 0.076964405 0.078095741 0.080742357 0.082616091 0.084379801 0.094795173 0.097087968 0.098875442 0.107099473 0.109551561 0.110852961 0.112324714 0.113010409 0.114341811 0.118847454 0.127343137 0.131559903 0.133400327 0.136320933 0.140483834 0.144221836 0.146470832 0.151607388 0.162931525 0.164559164 0.167403185 0.173178176 0.176926173 0.181679960 0.194716128 0.203072296 0.206130958 0.215285552 0.221220642 0.231268451 0.237603949 0.276497022 0.299534560 0.316521996 0.335940344 0.373837631 0.399948157 0.421504529 0.467323764 0.524131110 0.533313413 0.588924231 0.606254760 0.619837195 0.633243426 0.696605210 0.745536283 0.757387895 0.768885604 0.770292482 0.773855622 0.777476556 0.782219923 0.794475903 0.797549105 0.798381239 0.802077601 0.826095173 0.826998949 0.834138828 0.839361862 0.845810747 0.860444260 0.875404537 0.879739255 0.898378229 0.904322947 0.906736192 0.911067149 0.924391951 0.927702454 0.932940419 1.050875754 1.074621623 1.296524113</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="-4.63448847" y3="0.43052255" z3="2.01122668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.9388661" y3="0.72941993" z3="0.9937584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.8428926" y3="1.12715319" z3="2.34293456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.50854144" y3="0.57694399" z3="2.66974877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.13822953" y3="-1.01423759" z3="2.03127032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.35261096" y3="-1.13779825" z3="1.26420233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.96098649" y3="-1.69315743" z3="1.73904558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.56382395" y3="-1.46610719" z3="3.37594134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.701294" y3="-0.82618099" z3="3.64270567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.17090656" y3="-2.49357809" z3="3.27557051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.57672793" y3="-1.43862817" z3="4.53224008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.4510459" y3="-2.06523933" z3="4.28868949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.92596956" y3="-0.40407296" z3="4.69982294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.95571247" y3="-1.95084901" z3="5.80171349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.04790233" y3="-1.71221872" z3="7.45211893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.58978712" y3="-2.54914519" z3="6.89240884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.43453024" y3="-2.17027556" z3="8.38174245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.97040169" y3="-0.68037297" z3="7.77994241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.40562129" y3="0.13142089" z3="8.39318107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.62897634" y3="-0.20752153" z3="6.84051842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.22195443" y3="-1.28190435" z3="8.52239214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70688487" y3="-2.03834796" z3="7.87522611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15014295" y3="-1.83076668" z3="9.4074202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.26698635" y3="-0.25913002" z3="8.97682297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.04651955" y3="-0.78661595" z3="9.55555775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.79507813" y3="0.45361664" z3="9.67951862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.92927507" y3="0.51559734" z3="7.83830275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.20775654" y3="1.15690239" z3="7.30301541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.7322726" y3="1.17037076" z3="8.21816869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.37802648" y3="-0.17240629" z3="7.09887335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.22354265" y3="-3.16532334" z3="6.15805831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.43287598" y3="-3.10073179" z3="7.24492913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.18388872" y3="-1.1349429" z3="6.62910361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.05714309" y3="-0.1040787" z3="6.27630053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.36743771" y3="1.80448557" z3="7.67328742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.43575464" y3="1.28463339" z3="6.70161555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.24892443" y3="2.88050083" z3="7.46082164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.33212393" y3="1.66900884" z3="8.19469208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.20196518" y3="1.28625588" z3="8.51466817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.26688604" y3="1.37631942" z3="7.93583068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.07213455" y3="1.94060924" z3="9.39481093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.36188534" y3="-0.14685714" z3="9.02447828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.16856978" y3="-0.17227037" z3="9.7844418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.45209942" y3="-0.4839561" z3="9.5495012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.76919294" y3="-1.21405636" z3="8.02955227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.72765552" y3="-2.43015152" z3="8.39104338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.59070016" y3="-0.90350113" z3="7.3481366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6345,.4305,2.0112;-4.9389,.7294,.9938;-3.8429,1.1272,2.3429;-5.5085,.5769,2.6697;-4.1382,-1.0142,2.0313;-3.3526,-1.1378,1.2642;-4.961,-1.6932,1.739;-3.5638,-1.4661,3.3759;-2.7013,-.8262,3.6427;-3.1709,-2.4936,3.2756;-4.5767,-1.4386,4.5322;-5.451,-2.0652,4.2887;-4.926,-.4041,4.6998;-3.9557,-1.9508,5.8017;-2.0479,-1.7122,7.4521;-1.5898,-2.5491,6.8924;-2.4345,-2.1703,8.3817;-.9704,-.6804,7.7799;-1.4056,.1314,8.3932;-.629,-.2075,6.8405;.222,-1.2819,8.5224;.7069,-2.0383,7.8752;-.1501,-1.8308,9.4074;1.267,-.2591,8.9768;2.0465,-.7866,9.5556;.7951,.4536,9.6795;1.9293,.5156,7.8383;1.2078,1.1569,7.303;2.7323,1.1704,8.2182;2.378,-.1724,7.0989;-4.2235,-3.1653,6.1581;-4.4329,-3.1007,7.2449;-3.1839,-1.1349,6.6291;-3.0571,-.1041,6.2763;-5.3674,1.8045,7.6733;-5.4358,1.2846,6.7016;-5.2489,2.8805,7.4608;-6.3321,1.669,8.1947;-4.202,1.2863,8.5147;-3.2669,1.3763,7.9358;-4.0721,1.9406,9.3948;-4.3619,-.1469,9.0245;-5.1686,-.1723,9.7844;-3.4521,-.484,9.5495;-4.7692,-1.2141,8.0296;-4.7277,-2.4302,8.391;-5.5907,-.9035,7.3481;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261988137263</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">0.000578231866 0.000119311456 0.028735864969 0.008421021697</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">-0.125208533 0.000047238 0.000077698 0.000126875 0.000184968 0.000344766 0.000532346 0.000897246 0.000961408 0.001030042 0.001412044 0.001897550 0.002113630 0.003181419 0.003608311 0.004432423 0.005040223 0.006263135 0.007006491 0.007937373 0.009828979 0.011579415 0.012557757 0.013987519 0.016693327 0.018250988 0.020773732 0.023704508 0.026151281 0.029875243 0.031825678 0.032780493 0.033289522 0.035257109 0.039449191 0.041160415 0.043126201 0.045316208 0.046947015 0.047253204 0.048261702 0.052411307 0.052975880 0.053090707 0.053451680 0.056378893 0.056957918 0.057632056 0.061062094 0.066879247 0.067070778 0.070097615 0.071951456 0.075227429 0.076348260 0.076964401 0.078095715 0.080742294 0.082616463 0.084379345 0.094795119 0.097087940 0.098875566 0.107100405 0.109551464 0.110852879 0.112325028 0.113010434 0.114342063 0.118848324 0.127345484 0.131562498 0.133401140 0.136321572 0.140485075 0.144222153 0.146469846 0.151608769 0.162931872 0.164559128 0.167403579 0.173178237 0.176924458 0.181679979 0.194726226 0.203071723 0.206130998 0.215284002 0.221217974 0.231307921 0.237607143 0.276499850 0.299561841 0.316520472 0.335962733 0.373841456 0.399948783 0.421504726 0.467325168 0.524131741 0.533313213 0.588924204 0.606254758 0.619837703 0.633243565 0.696605315 0.745536407 0.757387897 0.768886089 0.770292673 0.773858025 0.777476883 0.782219761 0.794480243 0.797549668 0.798381379 0.802078069 0.826094969 0.826999372 0.834138409 0.839361944 0.845813715 0.860444953 0.875408137 0.879739749 0.898380050 0.904323070 0.906736509 0.911067339 0.924393060 0.927702652 0.932943642 1.050897958 1.074622689 1.296523841</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="-4.64224498" y3="0.42988631" z3="2.00683571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.95472573" y3="0.72757882" z3="0.9914503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.84173165" y3="1.12134948" z3="2.32790447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.50832509" y3="0.58568409" z3="2.67376787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.1575207" y3="-1.01881512" z3="2.02699472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.38134683" y3="-1.15178125" z3="1.25190108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.98907994" y3="-1.69193573" z3="1.74634645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.57270691" y3="-1.47069567" z3="3.36718558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.70064221" y3="-0.83863221" z3="3.62176113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.19187368" y3="-2.50277186" z3="3.26717114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.57310248" y3="-1.42706539" z3="4.53383795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.4571697" y3="-2.04393881" z3="4.30060203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.90782181" y3="-0.38781585" z3="4.70141828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.94568777" y3="-1.94371614" z3="5.79838564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.04173916" y3="-1.70773091" z3="7.45323413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.58356632" y3="-2.54505682" z3="6.89410261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.43004967" y3="-2.16596196" z3="8.38208343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.96401544" y3="-0.67691895" z3="7.78337103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.40033253" y3="0.13660472" z3="8.39362733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.61833574" y3="-0.20617377" z3="6.84445746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.22443294" y3="-1.27936748" z3="8.53131247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.7093059" y3="-2.03895275" z3="7.88781692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15200403" y3="-1.8247815" z3="9.41663614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.27096226" y3="-0.25840991" z3="8.98633447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.04706213" y3="-0.78674373" z3="9.56893039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.79898119" y3="0.45759497" z3="9.68567554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.93925732" y3="0.51129911" z3="7.84789749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.22150289" y3="1.15370967" z3="7.30885148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.74331477" y3="1.16428777" z3="8.2285875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.38793763" y3="-0.18001906" z3="7.11151028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.20797732" y3="-3.16103616" z3="6.14933124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.42296996" y3="-3.09935803" z3="7.23819946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.17554119" y3="-1.12943704" z3="6.62802675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.05122145" y3="-0.09649308" z3="6.28067504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.37051586" y3="1.79957976" z3="7.66820527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.43137604" y3="1.28093664" z3="6.69535559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.25466869" y3="2.87632578" z3="7.45797675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.3377204" y3="1.65989429" z3="8.18384914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.20793616" y3="1.28442062" z3="8.51547312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.26982573" y3="1.37955946" z3="7.94238964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.08597336" y3="1.93771542" z3="9.39754368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.36493002" y3="-0.15032248" z3="9.02206821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.17358215" y3="-0.17933074" z3="9.77985544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.45542368" y3="-0.48549544" z3="9.54876094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.76703547" y3="-1.21683947" z3="8.02429593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.72218435" y3="-2.4339879" z3="8.38246012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.58733687" y3="-0.90750439" z3="7.34089449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6422,.4299,2.0068;-4.9547,.7276,.9915;-3.8417,1.1213,2.3279;-5.5083,.5857,2.6738;-4.1575,-1.0188,2.027;-3.3813,-1.1518,1.2519;-4.9891,-1.6919,1.7463;-3.5727,-1.4707,3.3672;-2.7006,-.8386,3.6218;-3.1919,-2.5028,3.2672;-4.5731,-1.4271,4.5338;-5.4572,-2.0439,4.3006;-4.9078,-.3878,4.7014;-3.9457,-1.9437,5.7984;-2.0417,-1.7077,7.4532;-1.5836,-2.5451,6.8941;-2.43,-2.166,8.3821;-.964,-.6769,7.7834;-1.4003,.1366,8.3936;-.6183,-.2062,6.8445;.2244,-1.2794,8.5313;.7093,-2.039,7.8878;-.152,-1.8248,9.4166;1.271,-.2584,8.9863;2.0471,-.7867,9.5689;.799,.4576,9.6857;1.9393,.5113,7.8479;1.2215,1.1537,7.3089;2.7433,1.1643,8.2286;2.3879,-.18,7.1115;-4.208,-3.161,6.1493;-4.423,-3.0994,7.2382;-3.1755,-1.1294,6.628;-3.0512,-.0965,6.2807;-5.3705,1.7996,7.6682;-5.4314,1.2809,6.6954;-5.2547,2.8763,7.458;-6.3377,1.6599,8.1838;-4.2079,1.2844,8.5155;-3.2698,1.3796,7.9424;-4.086,1.9377,9.3975;-4.3649,-.1503,9.0221;-5.1736,-.1793,9.7799;-3.4554,-.4855,9.5488;-4.767,-1.2168,8.0243;-4.7222,-2.434,8.3825;-5.5873,-.9075,7.3409;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262036890408</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">0.000383100725 0.000113348041 0.028840554561 0.008420189169</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">-0.125213942 0.000051875 0.000081334 0.000119123 0.000173555 0.000346391 0.000530770 0.000900093 0.000962479 0.001030101 0.001416019 0.001898718 0.002113890 0.003181302 0.003608349 0.004432361 0.005040179 0.006263421 0.007006392 0.007938279 0.009828954 0.011579358 0.012557741 0.013988279 0.016693888 0.018252154 0.020773423 0.023708831 0.026151844 0.029875308 0.031826899 0.032780905 0.033289563 0.035257340 0.039449191 0.041166382 0.043127441 0.045316218 0.046947079 0.047253018 0.048265597 0.052411927 0.052975818 0.053090538 0.053451501 0.056378552 0.056957844 0.057631979 0.061061781 0.066879391 0.067074755 0.070096057 0.071950896 0.075227208 0.076348318 0.076964376 0.078095635 0.080742388 0.082616567 0.084379136 0.094795097 0.097087982 0.098875584 0.107101169 0.109551251 0.110852693 0.112324881 0.113010540 0.114341980 0.118848361 0.127346272 0.131562973 0.133401492 0.136321541 0.140485794 0.144223248 0.146470210 0.151609943 0.162932832 0.164559303 0.167403529 0.173178122 0.176922594 0.181680614 0.194729729 0.203073285 0.206131526 0.215280471 0.221217747 0.231298130 0.237606125 0.276502463 0.299564563 0.316524596 0.335966542 0.373842474 0.399949035 0.421506049 0.467324950 0.524131630 0.533313836 0.588924677 0.606254759 0.619837666 0.633243477 0.696606034 0.745536675 0.757387902 0.768886262 0.770292645 0.773858089 0.777477356 0.782219573 0.794482180 0.797549649 0.798381262 0.802078172 0.826095611 0.826999253 0.834138958 0.839361968 0.845813420 0.860444803 0.875407512 0.879739842 0.898380344 0.904323877 0.906736458 0.911067831 0.924394106 0.927703402 0.932943800 1.050900157 1.074623298 1.296525890</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="-4.64944221" y3="0.42905157" z3="2.00115474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.96943534" y3="0.72530199" z3="0.98769943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.8398536" y3="1.11488444" z3="2.31136723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.50749536" y3="0.59508618" z3="2.67596033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.1771268" y3="-1.02376281" z3="2.02256289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.41018738" y3="-1.16678342" z3="1.24013813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.01739134" y3="-1.6907011" z3="1.75334203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.58271834" y3="-1.47537042" z3="3.35866364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.70181049" y3="-0.85102808" z3="3.60128393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.21371696" y3="-2.51176502" z3="3.25967262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.57070802" y3="-1.41594465" z3="4.53500339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.46412571" y3="-2.02311737" z3="4.31195664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.89130677" y3="-0.37229177" z3="4.70222004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.93798116" y3="-1.93648622" z3="5.79516077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.03521202" y3="-1.70301186" z3="7.4523387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.57636604" y3="-2.5391542" z3="6.8920717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.42471568" y3="-2.16330056" z3="8.37969795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.95800861" y3="-0.67289687" z3="7.78665503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.3961889" y3="0.14113237" z3="8.39493235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.60783284" y3="-0.20267769" z3="6.84915008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.22656141" y3="-1.27644846" z3="8.54001657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71184172" y3="-2.03864612" z3="7.89993243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15429812" y3="-1.81901908" z3="9.42519713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.27421372" y3="-0.25728899" z3="8.99655419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.04624959" y3="-0.78634634" z3="9.58392464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.80154851" y3="0.46215406" z3="9.69190208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.94977583" y3="0.50701556" z3="7.85874232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.23638088" y3="1.15014633" z3="7.31475625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.75432328" y3="1.15852153" z3="8.24093903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.39937459" y3="-0.18788767" z3="7.1262879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.19685141" y3="-3.15565527" z3="6.1415824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.4131988" y3="-3.09789191" z3="7.23086979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.16860235" y3="-1.1236267" z3="6.62773486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.04603815" y3="-0.08923573" z3="6.28433031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.37317144" y3="1.79396293" z3="7.66366973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.42642936" y3="1.27648587" z3="6.68971152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.26070775" y3="2.87152271" z3="7.45565427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.34267473" y3="1.64940455" z3="8.17368949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.21303687" y3="1.28250829" z3="8.51655122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.27231173" y3="1.38219844" z3="7.94849612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.09845068" y3="1.93514544" z3="9.40008137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.36654099" y3="-0.15366037" z3="9.02018914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.17720064" y3="-0.18709536" z3="9.77562344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.45728821" y3="-0.48688336" z3="9.54856721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.76213473" y3="-1.2191579" z3="8.01894872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.71462585" y3="-2.43700585" z3="8.37508025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.58256815" y3="-0.91104381" z3="7.33528784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6494,.4291,2.0012;-4.9694,.7253,.9877;-3.8399,1.1149,2.3114;-5.5075,.5951,2.676;-4.1771,-1.0238,2.0226;-3.4102,-1.1668,1.2401;-5.0174,-1.6907,1.7533;-3.5827,-1.4754,3.3587;-2.7018,-.851,3.6013;-3.2137,-2.5118,3.2597;-4.5707,-1.4159,4.535;-5.4641,-2.0231,4.312;-4.8913,-.3723,4.7022;-3.938,-1.9365,5.7952;-2.0352,-1.703,7.4523;-1.5764,-2.5392,6.8921;-2.4247,-2.1633,8.3797;-.958,-.6729,7.7867;-1.3962,.1411,8.3949;-.6078,-.2027,6.8492;.2266,-1.2764,8.54;.7118,-2.0386,7.8999;-.1543,-1.819,9.4252;1.2742,-.2573,8.9966;2.0462,-.7863,9.5839;.8015,.4622,9.6919;1.9498,.507,7.8587;1.2364,1.1501,7.3148;2.7543,1.1585,8.2409;2.3994,-.1879,7.1263;-4.1969,-3.1557,6.1416;-4.4132,-3.0979,7.2309;-3.1686,-1.1236,6.6277;-3.046,-.0892,6.2843;-5.3732,1.794,7.6637;-5.4264,1.2765,6.6897;-5.2607,2.8715,7.4557;-6.3427,1.6494,8.1737;-4.213,1.2825,8.5166;-3.2723,1.3822,7.9485;-4.0985,1.9351,9.4001;-4.3665,-.1537,9.0202;-5.1772,-.1871,9.7756;-3.4573,-.4869,9.5486;-4.7621,-1.2192,8.0189;-4.7146,-2.437,8.3751;-5.5826,-.911,7.3353;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262080294334</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">0.000517647783 0.000098966827 0.028576527434 0.008419134135</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">-0.125214752 0.000036430 0.000080957 0.000125681 0.000179893 0.000343353 0.000532274 0.000899866 0.000961399 0.001030317 0.001415804 0.001898683 0.002114119 0.003181748 0.003608392 0.004432289 0.005040287 0.006263592 0.007006244 0.007938396 0.009828915 0.011579211 0.012557724 0.013988520 0.016694307 0.018251875 0.020773467 0.023709294 0.026152274 0.029875288 0.031827398 0.032780646 0.033289573 0.035257346 0.039449174 0.041168393 0.043127036 0.045316038 0.046947089 0.047252871 0.048267916 0.052412101 0.052975737 0.053090289 0.053451431 0.056378408 0.056957739 0.057631878 0.061061210 0.066879555 0.067076315 0.070093926 0.071950294 0.075226939 0.076347538 0.076964330 0.078095519 0.080741958 0.082616727 0.084378256 0.094795060 0.097087870 0.098875592 0.107101032 0.109550993 0.110852527 0.112324696 0.113010499 0.114341968 0.118848406 0.127346405 0.131563060 0.133401548 0.136321572 0.140485760 0.144222788 0.146468924 0.151609737 0.162932771 0.164559316 0.167403561 0.173177910 0.176919394 0.181680298 0.194730651 0.203071864 0.206131341 0.215273207 0.221209626 0.231291322 0.237605083 0.276503032 0.299567113 0.316520875 0.335967761 0.373842706 0.399948996 0.421506008 0.467324848 0.524131229 0.533313341 0.588924280 0.606254758 0.619837632 0.633243437 0.696606045 0.745536632 0.757387882 0.768886178 0.770292653 0.773858243 0.777477244 0.782219316 0.794479661 0.797549604 0.798381209 0.802078173 0.826094990 0.826999114 0.834138064 0.839361939 0.845813277 0.860444575 0.875406419 0.879739885 0.898380536 0.904323555 0.906736384 0.911067820 0.924394316 0.927703288 0.932943319 1.050902278 1.074623065 1.296524988</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="-4.65530093" y3="0.42762237" z3="1.99475923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.98283354" y3="0.72238876" z3="0.98327294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.836317" y3="1.10729604" z3="2.29376885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.50494705" y3="0.60454603" z3="2.67745356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.19631178" y3="-1.02946573" z3="2.01785305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.43876391" y3="-1.18319917" z3="1.22830355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.04559214" y3="-1.6896123" z3="1.76021356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.59284372" y3="-1.48098432" z3="3.34993442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.70250506" y3="-0.8652442" z3="3.58041223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.23665427" y3="-2.52206934" z3="3.25242194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.56841849" y3="-1.4044189" z3="4.53574874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.4712288" y3="-2.00160077" z3="4.32315867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.87432952" y3="-0.35621843" z3="4.70182329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.93018863" y3="-1.92880253" z3="5.79152726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.02911795" y3="-1.69810403" z3="7.45080128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.56889844" y3="-2.5323939" z3="6.88878804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.41947875" y3="-2.16157663" z3="8.37624989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.95311884" y3="-0.66831754" z3="7.78994358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.39347186" y3="0.14544706" z3="8.39705208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.59901608" y3="-0.19759815" z3="6.85417103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.22792163" y3="-1.27309693" z3="8.5478448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71355665" y3="-2.0373044" z3="7.91046186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15701538" y3="-1.81357705" z3="9.43252353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.27649215" y3="-0.25579013" z3="9.00635375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.04415152" y3="-0.78557271" z3="9.59879958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.80285662" y3="0.4670762" z3="9.69748152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.95983984" y3="0.5030427" z3="7.86952872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.25105001" y3="1.14655246" z3="7.31997668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.76442601" y3="1.15335572" z3="8.25368352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.41102857" y3="-0.19547595" z3="7.14149446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.18459121" y3="-3.15030963" z3="6.13294804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.40407806" y3="-3.09611938" z3="7.2237535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.16195987" y3="-1.11762134" z3="6.62624908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.04147012" y3="-0.08147168" z3="6.28742405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.37520098" y3="1.7887604" z3="7.66083921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.42118811" y3="1.27294439" z3="6.68563302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.26613419" y3="2.86717979" z3="7.45547315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.34676159" y3="1.63920731" z3="8.16547822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.21736171" y3="1.2804567" z3="8.51870781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.2741995" y3="1.3850689" z3="7.9556084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.10989742" y3="1.93195201" z3="9.40395488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.36750153" y3="-0.15730559" z3="9.01904752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.17961348" y3="-0.19471966" z3="9.77271731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.45829688" y3="-0.48888415" z3="9.54852941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.75821109" y3="-1.22162742" z3="8.01478024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.70726991" y3="-2.44050807" z3="8.36764933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.57871925" y3="-0.91456953" z3="7.33075306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6553,.4276,1.9948;-4.9828,.7224,.9833;-3.8363,1.1073,2.2938;-5.5049,.6045,2.6775;-4.1963,-1.0295,2.0179;-3.4388,-1.1832,1.2283;-5.0456,-1.6896,1.7602;-3.5928,-1.481,3.3499;-2.7025,-.8652,3.5804;-3.2367,-2.5221,3.2524;-4.5684,-1.4044,4.5357;-5.4712,-2.0016,4.3232;-4.8743,-.3562,4.7018;-3.9302,-1.9288,5.7915;-2.0291,-1.6981,7.4508;-1.5689,-2.5324,6.8888;-2.4195,-2.1616,8.3762;-.9531,-.6683,7.7899;-1.3935,.1454,8.3971;-.599,-.1976,6.8542;.2279,-1.2731,8.5478;.7136,-2.0373,7.9105;-.157,-1.8136,9.4325;1.2765,-.2558,9.0064;2.0442,-.7856,9.5988;.8029,.4671,9.6975;1.9598,.503,7.8695;1.2511,1.1466,7.32;2.7644,1.1534,8.2537;2.411,-.1955,7.1415;-4.1846,-3.1503,6.1329;-4.4041,-3.0961,7.2238;-3.162,-1.1176,6.6262;-3.0415,-.0815,6.2874;-5.3752,1.7888,7.6608;-5.4212,1.2729,6.6856;-5.2661,2.8672,7.4555;-6.3468,1.6392,8.1655;-4.2174,1.2805,8.5187;-3.2742,1.3851,7.9556;-4.1099,1.932,9.404;-4.3675,-.1573,9.019;-5.1796,-.1947,9.7727;-3.4583,-.4889,9.5485;-4.7582,-1.2216,8.0148;-4.7073,-2.4405,8.3676;-5.5787,-.9146,7.3308;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262119337668</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">0.000416024645 0.000107725995 0.028678626051 0.008420422556</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">-0.125214773 0.000056361 0.000079224 0.000096636 0.000182863 0.000349526 0.000531665 0.000899889 0.000962909 0.001030353 0.001417326 0.001898702 0.002114112 0.003182186 0.003608395 0.004432269 0.005040366 0.006263683 0.007006119 0.007938560 0.009828902 0.011579017 0.012557706 0.013988766 0.016694404 0.018251775 0.020773154 0.023710053 0.026152164 0.029875283 0.031827610 0.032780628 0.033289540 0.035257599 0.039449165 0.041168777 0.043126510 0.045315900 0.046947090 0.047252640 0.048268207 0.052411912 0.052975656 0.053089998 0.053451124 0.056378010 0.056957574 0.057631567 0.061060495 0.066879369 0.067077503 0.070091259 0.071949344 0.075226515 0.076347029 0.076964200 0.078095449 0.080741600 0.082616783 0.084377616 0.094794942 0.097087802 0.098875578 0.107101013 0.109550688 0.110852242 0.112324414 0.113010486 0.114341964 0.118848439 0.127346481 0.131562972 0.133401614 0.136321477 0.140485756 0.144222751 0.146468371 0.151609778 0.162932815 0.164559363 0.167403412 0.173177736 0.176916721 0.181680272 0.194731680 0.203071238 0.206131203 0.215265928 0.221202927 0.231278226 0.237603391 0.276503925 0.299566788 0.316518602 0.335967551 0.373842754 0.399948993 0.421506058 0.467324604 0.524130856 0.533313037 0.588924136 0.606254754 0.619837617 0.633243358 0.696606049 0.745536627 0.757387865 0.768886140 0.770292638 0.773858212 0.777477180 0.782219006 0.794477409 0.797549427 0.798381184 0.802078181 0.826094463 0.826998919 0.834137249 0.839361921 0.845813048 0.860444233 0.875404520 0.879739885 0.898380549 0.904323337 0.906736286 0.911067858 0.924394420 0.927703271 0.932942851 1.050902724 1.074622573 1.296523687</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="-4.66164575" y3="0.42547413" z3="1.98679641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.99631682" y3="0.71824124" z3="0.97707863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.83371746" y3="1.09911879" z3="2.27442181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.50293525" y3="0.61344787" z3="2.67678912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.21573137" y3="-1.03558156" z3="2.01282155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.46744254" y3="-1.20013393" z3="1.21672164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.07344758" y3="-1.68916411" z3="1.76682648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.60359284" y3="-1.48614264" z3="3.34130552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.70529106" y3="-0.87809424" z3="3.55997168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.25889672" y3="-2.53109085" z3="3.24606237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.56682645" y3="-1.39365194" z3="4.53576603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.47799488" y3="-1.98147856" z3="4.33339553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.85924466" y3="-0.34159582" z3="4.70020546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.92350399" y3="-1.92117259" z3="5.78753529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.02272243" y3="-1.69309107" z3="7.44785671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.56080691" y3="-2.5247219" z3="6.88331275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.41372328" y3="-2.1606129" z3="8.37102701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.94829237" y3="-0.66351564" z3="7.79282661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.39132335" y3="0.14961572" z3="8.39889533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.58980776" y3="-0.19178051" z3="6.85919253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.22896173" y3="-1.26956721" z3="8.55579498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71539688" y3="-2.0356941" z3="7.92129034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16045081" y3="-1.8080795" z3="9.43975332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.27815992" y3="-0.25409793" z3="9.01695742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.04091459" y3="-0.78453867" z3="9.61516954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.80310288" y3="0.47233916" z3="9.70336954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.97028733" y3="0.49899356" z3="7.88160207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.26663282" y3="1.14273069" z3="7.32571436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.77455997" y3="1.1482199" z3="8.26826727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.42369308" y3="-0.2033125" z3="7.15858925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.17432554" y3="-3.1445174" z3="6.12453755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.39487504" y3="-3.09418226" z3="7.2161399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.15567959" y3="-1.11140611" z3="6.62454177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.0371239" y3="-0.07382157" z3="6.28966335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.37683833" y3="1.78403034" z3="7.65952802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.41654401" y3="1.27007953" z3="6.68309662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.27108583" y3="2.86328005" z3="7.45684026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.35001821" y3="1.62962333" z3="8.1595249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.22074157" y3="1.27842469" z3="8.52130779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.27566546" y3="1.3876161" z3="7.96233621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.11942621" y3="1.9285817" z3="9.40821957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.36746435" y3="-0.16093084" z3="9.01810428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.1809483" y3="-0.20264392" z3="9.77007873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.45827101" y3="-0.49111568" z3="9.54847723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.75316508" y3="-1.22374333" z3="8.01045881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.69911235" y3="-2.44346144" z3="8.36044035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.57419415" y3="-0.91753877" z3="7.32673997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6616,.4255,1.9868;-4.9963,.7182,.9771;-3.8337,1.0991,2.2744;-5.5029,.6134,2.6768;-4.2157,-1.0356,2.0128;-3.4674,-1.2001,1.2167;-5.0734,-1.6892,1.7668;-3.6036,-1.4861,3.3413;-2.7053,-.8781,3.56;-3.2589,-2.5311,3.2461;-4.5668,-1.3937,4.5358;-5.478,-1.9815,4.3334;-4.8592,-.3416,4.7002;-3.9235,-1.9212,5.7875;-2.0227,-1.6931,7.4479;-1.5608,-2.5247,6.8833;-2.4137,-2.1606,8.371;-.9483,-.6635,7.7928;-1.3913,.1496,8.3989;-.5898,-.1918,6.8592;.229,-1.2696,8.5558;.7154,-2.0357,7.9213;-.1605,-1.8081,9.4398;1.2782,-.2541,9.017;2.0409,-.7845,9.6152;.8031,.4723,9.7034;1.9703,.499,7.8816;1.2666,1.1427,7.3257;2.7746,1.1482,8.2683;2.4237,-.2033,7.1586;-4.1743,-3.1445,6.1245;-4.3949,-3.0942,7.2161;-3.1557,-1.1114,6.6245;-3.0371,-.0738,6.2897;-5.3768,1.784,7.6595;-5.4165,1.2701,6.6831;-5.2711,2.8633,7.4568;-6.35,1.6296,8.1595;-4.2207,1.2784,8.5213;-3.2757,1.3876,7.9623;-4.1194,1.9286,9.4082;-4.3675,-.1609,9.0181;-5.1809,-.2026,9.7701;-3.4583,-.4911,9.5485;-4.7532,-1.2237,8.0105;-4.6991,-2.4435,8.3604;-5.5742,-.9175,7.3267;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262155178559</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">0.000305656735 0.000074512496 0.027319976240 0.008421196716</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">-0.125214492 -0.000021620 0.000081473 0.000143086 0.000200685 0.000354251 0.000532880 0.000900120 0.000964804 0.001030970 0.001417672 0.001898688 0.002114176 0.003183577 0.003608396 0.004432282 0.005040460 0.006263855 0.007006107 0.007938759 0.009828960 0.011578849 0.012557689 0.013989301 0.016694514 0.018251209 0.020772997 0.023710119 0.026152063 0.029875281 0.031827710 0.032780303 0.033289497 0.035257546 0.039449152 0.041168761 0.043125877 0.045315693 0.046947061 0.047252392 0.048268403 0.052411661 0.052975514 0.053089605 0.053450873 0.056377722 0.056957349 0.057631284 0.061059582 0.066879233 0.067077959 0.070087949 0.071948229 0.075226019 0.076346370 0.076964036 0.078095396 0.080740952 0.082616768 0.084376777 0.094794850 0.097087703 0.098875568 0.107100959 0.109550398 0.110851838 0.112324089 0.113010466 0.114341973 0.118848474 0.127346483 0.131562893 0.133401565 0.136321393 0.140485706 0.144222254 0.146466455 0.151609371 0.162932813 0.164559279 0.167403271 0.173177516 0.176913172 0.181680090 0.194731685 0.203069908 0.206130508 0.215255688 0.221191700 0.231263673 0.237601307 0.276504332 0.299566537 0.316513626 0.335967312 0.373842756 0.399948972 0.421506112 0.467324246 0.524130435 0.533312353 0.588923538 0.606254740 0.619837551 0.633243275 0.696605814 0.745536612 0.757387837 0.768886072 0.770292602 0.773858138 0.777477109 0.782218620 0.794473171 0.797549154 0.798381185 0.802078162 0.826093729 0.826998713 0.834135981 0.839361898 0.845812910 0.860443756 0.875400799 0.879739807 0.898380365 0.904322700 0.906736108 0.911067772 0.924394307 0.927702989 0.932941829 1.050900838 1.074621992 1.296522112</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="-4.66404489" y3="0.42255232" z3="1.97849407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.00473147" y3="0.71422997" z3="0.97051537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.82638961" y3="1.08870639" z3="2.25557078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.4971531" y3="0.6227387" z3="2.67507567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.23357526" y3="-1.04329471" z3="2.0072815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.49445107" y3="-1.21988561" z3="1.20507078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.10076755" y3="-1.68866896" z3="1.77239716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.61410093" y3="-1.49447503" z3="3.33211506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.70508724" y3="-0.89708304" z3="3.53849335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.28461709" y3="-2.54504467" z3="3.23931396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.56500352" y3="-1.38176179" z3="4.5354266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.48651684" y3="-1.95811171" z3="4.34404239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.84076758" y3="-0.32443399" z3="4.69732262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.91725236" y3="-1.91296339" z3="5.78327343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.01729553" y3="-1.68822318" z3="7.44477744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.55359788" y3="-2.51692652" z3="6.87734411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.40867122" y3="-2.16022957" z3="8.36551839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.9446989" y3="-0.65870748" z3="7.79550985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.3901984" y3="0.15301865" z3="8.40159294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.58305411" y3="-0.18498302" z3="6.86416865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.22969553" y3="-1.26597808" z3="8.56176734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71694756" y3="-2.0327741" z3="7.92880853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16304668" y3="-1.80391254" z3="9.44451811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.27892919" y3="-0.25197238" z3="9.02600258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.03756471" y3="-0.78293549" z3="9.62887883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.80230457" y3="0.47686318" z3="9.70870095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.97833189" y3="0.49711903" z3="7.89257924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.2788835" y3="1.14075803" z3="7.33139483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.78177235" y3="1.14576576" z3="8.28193746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.43421491" y3="-0.20778515" z3="7.17372924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.16427309" y3="-3.13844779" z3="6.11524501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.38688347" y3="-3.09211027" z3="7.20804224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.15033061" y3="-1.1051083" z3="6.6226728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.03372474" y3="-0.06583594" z3="6.29233938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.37846998" y3="1.78065199" z3="7.6619999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.41391003" y3="1.26932049" z3="6.68410291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.27531088" y3="2.8607478" z3="7.46254293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.35258435" y3="1.62199503" z3="8.15875306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.22335374" y3="1.2760209" z3="8.52558048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.27708482" y3="1.38955551" z3="7.96954089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.12639674" y3="1.9239957" z3="9.4145249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.36721225" y3="-0.16517505" z3="9.0180114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.18161684" y3="-0.21101933" z3="9.76873499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.45793608" y3="-0.49468086" z3="9.54864752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.74916955" y3="-1.22578698" z3="8.00671937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.69228393" y3="-2.4466999" z3="8.35281546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.57056589" y3="-0.91968733" z3="7.32345738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.664,.4226,1.9785;-5.0047,.7142,.9705;-3.8264,1.0887,2.2556;-5.4972,.6227,2.6751;-4.2336,-1.0433,2.0073;-3.4945,-1.2199,1.2051;-5.1008,-1.6887,1.7724;-3.6141,-1.4945,3.3321;-2.7051,-.8971,3.5385;-3.2846,-2.545,3.2393;-4.565,-1.3818,4.5354;-5.4865,-1.9581,4.344;-4.8408,-.3244,4.6973;-3.9173,-1.913,5.7833;-2.0173,-1.6882,7.4448;-1.5536,-2.5169,6.8773;-2.4087,-2.1602,8.3655;-.9447,-.6587,7.7955;-1.3902,.153,8.4016;-.5831,-.185,6.8642;.2297,-1.266,8.5618;.7169,-2.0328,7.9288;-.163,-1.8039,9.4445;1.2789,-.252,9.026;2.0376,-.7829,9.6289;.8023,.4769,9.7087;1.9783,.4971,7.8926;1.2789,1.1408,7.3314;2.7818,1.1458,8.2819;2.4342,-.2078,7.1737;-4.1643,-3.1384,6.1152;-4.3869,-3.0921,7.208;-3.1503,-1.1051,6.6227;-3.0337,-.0658,6.2923;-5.3785,1.7807,7.662;-5.4139,1.2693,6.6841;-5.2753,2.8607,7.4625;-6.3526,1.622,8.1588;-4.2234,1.276,8.5256;-3.2771,1.3896,7.9695;-4.1264,1.924,9.4145;-4.3672,-.1652,9.018;-5.1816,-.211,9.7687;-3.4579,-.4947,9.5486;-4.7492,-1.2258,8.0067;-4.6923,-2.4467,8.3528;-5.5706,-.9197,7.3235;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262186937209</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">0.000678724430 0.000173559484 0.029163644583 0.008424358799</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">-0.125214144 -0.000080345 0.000080647 0.000160037 0.000224245 0.000348310 0.000532860 0.000900218 0.001001406 0.001031166 0.001422210 0.001900825 0.002114385 0.003195409 0.003608404 0.004432450 0.005040411 0.006263905 0.007006599 0.007938754 0.009830025 0.011579189 0.012557721 0.013989971 0.016694648 0.018250818 0.020772770 0.023710836 0.026151817 0.029875283 0.031827784 0.032780189 0.033289442 0.035257817 0.039449142 0.041168340 0.043125193 0.045315528 0.046947119 0.047252232 0.048268183 0.052411362 0.052975365 0.053089221 0.053450723 0.056377369 0.056957102 0.057631034 0.061058941 0.066880035 0.067079951 0.070088672 0.071947439 0.075225625 0.076346922 0.076963894 0.078095403 0.080740416 0.082616726 0.084376126 0.094794719 0.097087789 0.098875676 0.107100952 0.109550163 0.110851874 0.112323821 0.113010627 0.114341987 0.118848554 0.127346942 0.131562876 0.133401567 0.136321300 0.140485642 0.144223840 0.146468244 0.151609251 0.162933046 0.164559217 0.167403771 0.173177862 0.176924029 0.181681640 0.194734037 0.203072018 0.206130009 0.215263572 0.221192139 0.231265864 0.237600185 0.276506837 0.299566426 0.316516313 0.335969933 0.373842791 0.399948970 0.421507903 0.467324222 0.524130503 0.533313162 0.588926389 0.606254725 0.619838042 0.633243427 0.696606075 0.745536736 0.757387845 0.768886114 0.770292597 0.773858170 0.777477130 0.782221783 0.794481097 0.797549071 0.798381231 0.802078171 0.826098098 0.826999009 0.834143786 0.839361872 0.845814143 0.860443600 0.875401461 0.879739934 0.898380536 0.904322624 0.906736280 0.911067886 0.924394198 0.927703374 0.932944099 1.050900789 1.074621286 1.296522487</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="-4.67351645" y3="0.41880739" z3="1.96721928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.02271998" y3="0.70594897" z3="0.96065487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.82832654" y3="1.08071432" z3="2.23076733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.49750722" y3="0.62947269" z3="2.67142777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.25324104" y3="-1.04929818" z3="2.00193473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.52361472" y3="-1.23609238" z3="1.19361881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.12687201" y3="-1.69010637" z3="1.77997245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.62438462" y3="-1.49580143" z3="3.32414205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.71270381" y3="-0.90169839" z3="3.51957329">
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                        </atom>
                        <atom elementType="H" id="a10" x3="-3.30034217" y3="-2.54690535" z3="3.23536222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.56314802" y3="-1.37331975" z3="4.53403194">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.40305714" y3="-2.15875564" z3="8.35959354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.9399347" y3="-0.65354064" z3="7.79802658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.57304953" y3="-0.17919721" z3="6.86887227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.22992211" y3="-1.26242148" z3="8.57047542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71813762" y3="-2.03171884" z3="7.94104777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.27997964" y3="-0.25065334" z3="9.03779427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.03259034" y3="-0.78247503" z3="9.64769777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.80167198" y3="0.48264601" z3="9.71472233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.99013785" y3="0.49137902" z3="7.90611732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.29697527" y3="1.13521727" z3="7.33711357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.79310906" y3="1.13883103" z3="8.2984907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.44883079" y3="-0.21822585" z3="7.19352243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.15309069" y3="-3.13295559" z3="6.10693271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.37748938" y3="-3.08966956" z3="7.20038729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.14409964" y3="-1.0986945" z3="6.6198705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.0295914" y3="-0.05807548" z3="6.29332566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.37958874" y3="1.77739654" z3="7.66287021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.40999767" y3="1.26862645" z3="6.68337828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.27942995" y3="2.85839391" z3="7.46677284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.3548809" y3="1.61407859" z3="8.15591456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.2255219" y3="1.27428338" z3="8.52887407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.27783015" y3="1.39232664" z3="7.97611824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.13351024" y3="1.9202178" z3="9.4198928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.36616493" y3="-0.16870532" z3="9.01696731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.1814572" y3="-0.21894644" z3="9.76645772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.45670619" y3="-0.49740926" z3="9.54779572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.74412969" y3="-1.22723633" z3="8.00213569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.68452831" y3="-2.44899042" z3="8.34505907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.56586111" y3="-0.92144253" z3="7.319141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6735,.4188,1.9672;-5.0227,.7059,.9607;-3.8283,1.0807,2.2308;-5.4975,.6295,2.6714;-4.2532,-1.0493,2.0019;-3.5236,-1.2361,1.1936;-5.1269,-1.6901,1.78;-3.6244,-1.4958,3.3241;-2.7127,-.9017,3.5196;-3.3003,-2.5469,3.2354;-4.5631,-1.3733,4.534;-5.4882,-1.9441,4.3513;-4.8314,-.3153,4.6938;-3.9101,-1.9058,5.7786;-2.0109,-1.6827,7.4412;-1.5453,-2.5088,6.8714;-2.4031,-2.1588,8.3596;-.9399,-.6535,7.798;-1.3883,.1579,8.4025;-.573,-.1792,6.8689;.2299,-1.2624,8.5705;.7181,-2.0317,7.941;-.1683,-1.7979,9.4525;1.28,-.2507,9.0378;2.0326,-.7825,9.6477;.8017,.4826,9.7147;1.9901,.4914,7.9061;1.297,1.1352,7.3371;2.7931,1.1388,8.2985;2.4488,-.2182,7.1935;-4.1531,-3.133,6.1069;-4.3775,-3.0897,7.2004;-3.1441,-1.0987,6.6199;-3.0296,-.0581,6.2933;-5.3796,1.7774,7.6629;-5.41,1.2686,6.6834;-5.2794,2.8584,7.4668;-6.3549,1.6141,8.1559;-4.2255,1.2743,8.5289;-3.2778,1.3923,7.9761;-4.1335,1.9202,9.4199;-4.3662,-.1687,9.017;-5.1815,-.2189,9.7665;-3.4567,-.4974,9.5478;-4.7441,-1.2272,8.0021;-4.6845,-2.449,8.3451;-5.5659,-.9214,7.3191;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262213833226</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">0.000891075005 0.000212280095 0.031956116950 0.008422948659</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">-0.125213749 -0.000564755 0.000081851 0.000175180 0.000331793 0.000361167 0.000538515 0.000901049 0.001031084 0.001260909 0.001502385 0.001950400 0.002116590 0.003289837 0.003610423 0.004436412 0.005040384 0.006263913 0.007011052 0.007940315 0.009836845 0.011585072 0.012557969 0.013995866 0.016695680 0.018251936 0.020773479 0.023714137 0.026151746 0.029875288 0.031827895 0.032780129 0.033289382 0.035258555 0.039449127 0.041168307 0.043127301 0.045315333 0.046947505 0.047252933 0.048267984 0.052411036 0.052975631 0.053089333 0.053451766 0.056378354 0.056957442 0.057630906 0.061060959 0.066888435 0.067087061 0.070107175 0.071949589 0.075227056 0.076357813 0.076963723 0.078095393 0.080739777 0.082616678 0.084375637 0.094794862 0.097088526 0.098877936 0.107100948 0.109550729 0.110852810 0.112323875 0.113011500 0.114342063 0.118848712 0.127350799 0.131564417 0.133401558 0.136321250 0.140485563 0.144233495 0.146476555 0.151608918 0.162933802 0.164559196 0.167422111 0.173183089 0.177026074 0.181695917 0.194741367 0.203085570 0.206129647 0.215329328 0.221193032 0.231292592 0.237634431 0.276516311 0.299567080 0.316519391 0.336050289 0.373846880 0.399949414 0.421538044 0.467326895 0.524132010 0.533316117 0.588934448 0.606254816 0.619841106 0.633245152 0.696607298 0.745538313 0.757388500 0.768886160 0.770292588 0.773858345 0.777477558 0.782302214 0.794493797 0.797548887 0.798382442 0.802078151 0.826134193 0.827003071 0.834217249 0.839361912 0.845833989 0.860443440 0.875399995 0.879742416 0.898380703 0.904331384 0.906748754 0.911068973 0.924396694 0.927703974 0.932946091 1.050907424 1.074621697 1.296522222</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="-4.67332816" y3="0.41494735" z3="1.96116038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.02374743" y3="0.70375517" z3="0.95602083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.82175645" y3="1.06949791" z3="2.22035902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.49274998" y3="0.63449729" z3="2.66698731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.2664831" y3="-1.05753858" z3="1.99683476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.54336938" y3="-1.25378544" z3="1.18522878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.14780565" y3="-1.68984882" z3="1.78152413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.63352565" y3="-1.50837618" z3="3.31521279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.70545427" y3="-0.93004053" z3="3.498113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.33120911" y3="-2.56895151" z3="3.22808086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.56112381" y3="-1.35822803" z3="4.53444717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.50260866" y3="-1.91210366" z3="4.36373235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.80486276" y3="-0.29079961" z3="4.6921869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.90551777" y3="-1.89720387" z3="5.77469829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.00664237" y3="-1.67938287" z3="7.43854275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.53977995" y3="-2.50251559" z3="6.86569427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.39887229" y3="-2.15959482" z3="8.35465698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.93746466" y3="-0.65012181" z3="7.80019759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.38786583" y3="0.15948396" z3="8.40541216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.56912848" y3="-0.17334028" z3="6.8731462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.23078909" y3="-1.25948686" z3="8.57393945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71999453" y3="-2.02799088" z3="7.94471845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16904816" y3="-1.79576159" z3="9.4543806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.27976987" y3="-0.24811233" z3="9.04432616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.02993067" y3="-0.77972287" z3="9.65690669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.79977355" y3="0.48568622" z3="9.71913357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.99390945" y3="0.49262667" z3="7.91491651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.30306223" y3="1.13566477" z3="7.3428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.79539885" y3="1.1404172" z3="8.3096644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.45496769" y3="-0.21763212" z3="7.20486585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.1465129" y3="-3.12634912" z3="6.09710432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.37190941" y3="-3.08796425" z3="7.19164147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.13969699" y3="-1.09328339" z3="6.61910171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.02648798" y3="-0.05109549" z3="6.29710361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.38110614" y3="1.77480386" z3="7.66745964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.40973678" y3="1.26868895" z3="6.68668546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.28281862" y3="2.85648772" z3="7.47431564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.35643659" y3="1.6083297" z3="8.15913101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.22700077" y3="1.27147583" z3="8.53315214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.27912381" y3="1.3927966" z3="7.98159663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.13697199" y3="1.91516917" z3="9.42585752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.36538761" y3="-0.17313081" z3="9.01724918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.18114987" y3="-0.22688374" z3="9.76597002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.45573263" y3="-0.50166933" z3="9.54784044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.74067084" y3="-1.22919166" z3="7.99886001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.67934022" y3="-2.45221968" z3="8.33775506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.5626529" y3="-0.92266537" z3="7.31663978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6733,.4149,1.9612;-5.0237,.7038,.956;-3.8218,1.0695,2.2204;-5.4927,.6345,2.667;-4.2665,-1.0575,1.9968;-3.5434,-1.2538,1.1852;-5.1478,-1.6898,1.7815;-3.6335,-1.5084,3.3152;-2.7055,-.93,3.4981;-3.3312,-2.569,3.2281;-4.5611,-1.3582,4.5344;-5.5026,-1.9121,4.3637;-4.8049,-.2908,4.6922;-3.9055,-1.8972,5.7747;-2.0066,-1.6794,7.4385;-1.5398,-2.5025,6.8657;-2.3989,-2.1596,8.3547;-.9375,-.6501,7.8002;-1.3879,.1595,8.4054;-.5691,-.1733,6.8731;.2308,-1.2595,8.5739;.72,-2.028,7.9447;-.169,-1.7958,9.4544;1.2798,-.2481,9.0443;2.0299,-.7797,9.6569;.7998,.4857,9.7191;1.9939,.4926,7.9149;1.3031,1.1357,7.3428;2.7954,1.1404,8.3097;2.455,-.2176,7.2049;-4.1465,-3.1263,6.0971;-4.3719,-3.088,7.1916;-3.1397,-1.0933,6.6191;-3.0265,-.0511,6.2971;-5.3811,1.7748,7.6675;-5.4097,1.2687,6.6867;-5.2828,2.8565,7.4743;-6.3564,1.6083,8.1591;-4.227,1.2715,8.5332;-3.2791,1.3928,7.9816;-4.137,1.9152,9.4259;-4.3654,-.1731,9.0172;-5.1811,-.2269,9.766;-3.4557,-.5017,9.5478;-4.7407,-1.2292,7.9989;-4.6793,-2.4522,8.3378;-5.5627,-.9227,7.3166;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262227383402</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">0.002073300877 0.000531188196 0.032991282467 0.008421145107</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">-0.125213337 -0.001113794 0.000081693 0.000174762 0.000332522 0.000374250 0.000538628 0.000902130 0.001031836 0.001375119 0.001721266 0.002112350 0.002309533 0.003574265 0.003755522 0.004466506 0.005045398 0.006271378 0.007047587 0.007950097 0.009870106 0.011621485 0.012558830 0.014015480 0.016698365 0.018268920 0.020783701 0.023731992 0.026154674 0.029875357 0.031828105 0.032781791 0.033289358 0.035259905 0.039449128 0.041171012 0.043137429 0.045315171 0.046948953 0.047258114 0.048268259 0.052410710 0.052975976 0.053090204 0.053454885 0.056378526 0.056960888 0.057632000 0.061078600 0.066912563 0.067123104 0.070208959 0.071958549 0.075233684 0.076404474 0.076963651 0.078095442 0.080743041 0.082617074 0.084378050 0.094795863 0.097091757 0.098885713 0.107101193 0.109552608 0.110857779 0.112324227 0.113013968 0.114343564 0.118848948 0.127372278 0.131578457 0.133403441 0.136322969 0.140485872 0.144264788 0.146514899 0.151608707 0.162936055 0.164560625 0.167502457 0.173206985 0.177584767 0.181785212 0.194758858 0.203161751 0.206134572 0.215707340 0.221239720 0.231416264 0.237748535 0.276560244 0.299580049 0.316559590 0.336497360 0.373881911 0.399951880 0.421689142 0.467336887 0.524144482 0.533347538 0.588980099 0.606255908 0.619870111 0.633258122 0.696620405 0.745559535 0.757389593 0.768886377 0.770292845 0.773858412 0.777479017 0.782646532 0.794592739 0.797548920 0.798384191 0.802078192 0.826320122 0.827033446 0.834487238 0.839361883 0.845891145 0.860444293 0.875398721 0.879744128 0.898382630 0.904349079 0.906786345 0.911071462 0.924408647 0.927705264 0.932969416 1.050970393 1.074636496 1.296529871</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="-4.67251678" y3="0.41300664" z3="1.94929924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.03486648" y3="0.69674263" z3="0.94604323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.80481519" y3="1.05816321" z3="2.18902502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.47844984" y3="0.65204027" z3="2.66857522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.28651188" y3="-1.06559071" z3="1.99192741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.57615785" y3="-1.28001967" z3="1.17099491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.18079693" y3="-1.68876978" z3="1.79419384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.64417084" y3="-1.51084176" z3="3.30820505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.71689912" y3="-0.93563496" z3="3.48168031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.34603969" y3="-2.56975477" z3="3.22704227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.55920084" y3="-1.35284306" z3="4.53157971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.49831749" y3="-1.90379748" z3="4.3675959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.8007054" y3="-0.28866344" z3="4.68394254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.8997994" y3="-1.89059539" z3="5.77016543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.00194508" y3="-1.67446855" z3="7.43526292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.53329969" y3="-2.4951915" z3="6.86026403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.39488158" y3="-2.15838867" z3="8.34920961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.93407862" y3="-0.6456457" z3="7.80251407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.38669427" y3="0.16282413" z3="8.4077479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.56216221" y3="-0.16706687" z3="6.87762392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.23144596" y3="-1.25663032" z3="8.57969726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.72186336" y3="-2.0257242" z3="7.95188482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.17178455" y3="-1.79264343" z3="9.45897084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.28037325" y3="-0.2466853" z3="9.05347146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.02677002" y3="-0.77916559" z3="9.67019145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.79876924" y3="0.48903589" z3="9.72523421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.00141348" y3="0.49118884" z3="7.92622496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.3144035" y3="1.13443907" z3="7.3493851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.80194309" y3="1.13844488" z3="8.32387771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.46511465" y3="-0.22107991" z3="7.21973602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.13734393" y3="-3.12106424" z3="6.08950239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.3650199" y3="-3.08516115" z3="7.18435948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.1351928" y3="-1.0872839" z3="6.61634402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.0234665" y3="-0.0438207" z3="6.29819149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.38213703" y3="1.77294727" z3="7.67209654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.40763851" y3="1.2698166" z3="6.68957086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.28584764" y3="2.85546974" z3="7.48262255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.35815311" y3="1.60272837" z3="8.16133551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.22852966" y3="1.26946098" z3="8.53846655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.27973251" y3="1.39486544" z3="7.98923775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.14181584" y3="1.9103054" z3="9.43366878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.36456647" y3="-0.17710291" z3="9.0172878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.1808242" y3="-0.23509337" z3="9.76515407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.45472545" y3="-0.50590532" z3="9.5473951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.73723272" y3="-1.23018717" z3="7.99506361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.67392959" y3="-2.45418123" z3="8.33030538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.55933097" y3="-0.92314103" z3="7.31318358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6725,.413,1.9493;-5.0349,.6967,.946;-3.8048,1.0582,2.189;-5.4784,.652,2.6686;-4.2865,-1.0656,1.9919;-3.5762,-1.28,1.171;-5.1808,-1.6888,1.7942;-3.6442,-1.5108,3.3082;-2.7169,-.9356,3.4817;-3.346,-2.5698,3.227;-4.5592,-1.3528,4.5316;-5.4983,-1.9038,4.3676;-4.8007,-.2887,4.6839;-3.8998,-1.8906,5.7702;-2.0019,-1.6745,7.4353;-1.5333,-2.4952,6.8603;-2.3949,-2.1584,8.3492;-.9341,-.6456,7.8025;-1.3867,.1628,8.4077;-.5622,-.1671,6.8776;.2314,-1.2566,8.5797;.7219,-2.0257,7.9519;-.1718,-1.7926,9.459;1.2804,-.2467,9.0535;2.0268,-.7792,9.6702;.7988,.489,9.7252;2.0014,.4912,7.9262;1.3144,1.1344,7.3494;2.8019,1.1384,8.3239;2.4651,-.2211,7.2197;-4.1373,-3.1211,6.0895;-4.365,-3.0852,7.1844;-3.1352,-1.0873,6.6163;-3.0235,-.0438,6.2982;-5.3821,1.7729,7.6721;-5.4076,1.2698,6.6896;-5.2858,2.8555,7.4826;-6.3582,1.6027,8.1613;-4.2285,1.2695,8.5385;-3.2797,1.3949,7.9892;-4.1418,1.9103,9.4337;-4.3646,-.1771,9.0173;-5.1808,-.2351,9.7652;-3.4547,-.5059,9.5474;-4.7372,-1.2302,7.9951;-4.6739,-2.4542,8.3303;-5.5593,-.9231,7.3132;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262247389540</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">0.003015990059 0.000637507719 0.026627730227 0.008421582839</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">-0.125212899 -0.001775615 0.000082982 0.000191425 0.000347146 0.000526466 0.000623447 0.000917067 0.001033879 0.001438968 0.001795088 0.002118015 0.002734713 0.003588261 0.004180763 0.004601814 0.005099787 0.006372822 0.007213691 0.008011098 0.009923996 0.011702398 0.012558748 0.014040462 0.016701085 0.018344019 0.020820041 0.023776581 0.026165513 0.029875620 0.031828351 0.032783959 0.033289311 0.035259620 0.039449115 0.041175979 0.043161784 0.045315284 0.046949220 0.047262675 0.048268301 0.052410379 0.052976597 0.053090842 0.053460553 0.056378297 0.056966432 0.057636625 0.061120189 0.066918704 0.067178206 0.070261797 0.071954321 0.075239143 0.076461371 0.076978427 0.078095572 0.080784549 0.082618708 0.084422794 0.094796915 0.097093662 0.098891507 0.107102887 0.109552006 0.110856516 0.112324969 0.113013677 0.114346894 0.118849748 0.127418895 0.131617847 0.133423212 0.136329194 0.140488705 0.144262030 0.146508543 0.151613604 0.162936417 0.164575845 0.167742683 0.173240012 0.178341917 0.181992334 0.194757783 0.203241580 0.206192201 0.215840914 0.221287158 0.231523533 0.238133021 0.276565269 0.299589795 0.316565344 0.337655978 0.374118346 0.399960306 0.422059270 0.467380086 0.524154803 0.533373056 0.588990525 0.606259694 0.619912947 0.633274947 0.696628449 0.745645182 0.757389537 0.768886448 0.770293559 0.773858447 0.777479201 0.783447002 0.794608157 0.797549777 0.798387027 0.802078415 0.826498402 0.827096883 0.834625778 0.839364724 0.845921176 0.860447483 0.875749270 0.879755008 0.898383940 0.904430038 0.906872901 0.911092338 0.924466272 0.927754678 0.932972157 1.051016678 1.074656991 1.296530739</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="-4.68181737" y3="0.40569894" z3="1.93791326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.03925534" y3="0.69107135" z3="0.93474579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.81836526" y3="1.04698405" z3="2.17972624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.48692847" y3="0.64523729" z3="2.64967919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.30088089" y3="-1.07178789" z3="1.98581934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.59456067" y3="-1.28821045" z3="1.16748049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.19386175" y3="-1.69024819" z3="1.79036502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.65549994" y3="-1.51916145" z3="3.29927116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.71609278" y3="-0.95488668" z3="3.46000717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.37258186" y3="-2.58429006" z3="3.22075855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.55835763" y3="-1.34012131" z3="4.53144482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.51269236" y3="-1.87716975" z3="4.38095143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.77881907" y3="-0.26763934" z3="4.68282301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.89358018" y3="-1.88259846" z3="5.76556838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.99641148" y3="-1.66930144" z3="7.43163485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.52620074" y3="-2.48717925" z3="6.85401162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.38973066" y3="-2.15728435" z3="8.34319289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.93023179" y3="-0.64076189" z3="7.80450051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.38533963" y3="0.16681344" z3="8.40911425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.55456422" y3="-0.16080081" z3="6.88179958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.23177771" y3="-1.25335558" z3="8.58587817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.72310795" y3="-2.02358378" z3="7.96007401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.17564117" y3="-1.78845835" z3="9.46389323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.28094892" y3="-0.24535789" z3="9.06323294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.02257159" y3="-0.77885537" z3="9.68502981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.79772277" y3="0.49303734" z3="9.73105399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.01036642" y3="0.4882261" z3="7.93832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.3282345" y3="1.13173084" z3="7.35574937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.81006759" y3="1.13459082" z3="8.33912318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.47676776" y3="-0.22687693" z3="7.23632934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.12743102" y3="-3.11500775" z3="6.08031435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.35702723" y3="-3.08274023" z3="7.17616462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.12961696" y3="-1.08097476" z3="6.61402158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.02009579" y3="-0.03614048" z3="6.29970269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.38284665" y3="1.77124416" z3="7.67666557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.40507866" y3="1.27163082" z3="6.69223406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.28890051" y3="2.85471115" z3="7.49136825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.35945742" y3="1.59680494" z3="8.16328929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.22968582" y3="1.26752563" z3="8.54353801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.2801051" y3="1.39725184" z3="7.99663192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.14632125" y3="1.90543297" z3="9.44118187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.36303506" y3="-0.18107705" z3="9.01707125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.17975207" y3="-0.2434354" z3="9.76410975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.45290695" y3="-0.50985201" z3="9.54671665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.73280499" y3="-1.23135488" z3="7.99087433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.66744564" y3="-2.45647904" z3="8.32227979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.55512485" y3="-0.92366355" z3="7.30969626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6818,.4057,1.9379;-5.0393,.6911,.9347;-3.8184,1.047,2.1797;-5.4869,.6452,2.6497;-4.3009,-1.0718,1.9858;-3.5946,-1.2882,1.1675;-5.1939,-1.6902,1.7904;-3.6555,-1.5192,3.2993;-2.7161,-.9549,3.46;-3.3726,-2.5843,3.2208;-4.5584,-1.3401,4.5314;-5.5127,-1.8772,4.381;-4.7788,-.2676,4.6828;-3.8936,-1.8826,5.7656;-1.9964,-1.6693,7.4316;-1.5262,-2.4872,6.854;-2.3897,-2.1573,8.3432;-.9302,-.6408,7.8045;-1.3853,.1668,8.4091;-.5546,-.1608,6.8818;.2318,-1.2534,8.5859;.7231,-2.0236,7.9601;-.1756,-1.7885,9.4639;1.2809,-.2454,9.0632;2.0226,-.7789,9.685;.7977,.493,9.7311;2.0104,.4882,7.9383;1.3282,1.1317,7.3557;2.8101,1.1346,8.3391;2.4768,-.2269,7.2363;-4.1274,-3.115,6.0803;-4.357,-3.0827,7.1762;-3.1296,-1.081,6.614;-3.0201,-.0361,6.2997;-5.3828,1.7712,7.6767;-5.4051,1.2716,6.6922;-5.2889,2.8547,7.4914;-6.3595,1.5968,8.1633;-4.2297,1.2675,8.5435;-3.2801,1.3973,7.9966;-4.1463,1.9054,9.4412;-4.363,-.1811,9.0171;-5.1798,-.2434,9.7641;-3.4529,-.5099,9.5467;-4.7328,-1.2314,7.9909;-4.6674,-2.4565,8.3223;-5.5551,-.9237,7.3097;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262268107903</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">0.003057517657 0.000694364236 0.030834468880 0.008421069510</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">-0.125212396 -0.001729856 0.000082983 0.000191457 0.000347903 0.000531492 0.000786418 0.000990687 0.001041808 0.001545330 0.001869582 0.002126450 0.003187349 0.003588110 0.004255920 0.004648204 0.005165921 0.006529462 0.007458353 0.008159126 0.009940361 0.011742107 0.012561196 0.014036015 0.016700617 0.018480158 0.020877994 0.023825590 0.026176402 0.029876177 0.031828428 0.032788067 0.033289244 0.035272985 0.039449332 0.041178638 0.043182692 0.045316159 0.046949114 0.047265526 0.048268137 0.052409939 0.052976979 0.053091483 0.053467082 0.056380698 0.056967541 0.057640403 0.061154316 0.066918342 0.067210995 0.070287438 0.071961273 0.075239205 0.076476513 0.077009171 0.078095832 0.080861936 0.082621723 0.084530693 0.094797121 0.097093492 0.098891020 0.107105320 0.109553844 0.110858450 0.112330332 0.113014507 0.114351811 0.118851625 0.127447555 0.131654258 0.133524000 0.136334667 0.140492618 0.144283901 0.146563626 0.151624962 0.162936499 0.164591065 0.167935938 0.173260437 0.178956494 0.182288555 0.194791245 0.203295436 0.206290538 0.215844387 0.221497959 0.232264374 0.238621685 0.276566597 0.299601494 0.316651122 0.339054035 0.374613861 0.399975377 0.422569957 0.467449780 0.524164893 0.533403475 0.588989648 0.606269354 0.619997035 0.633300202 0.696645535 0.745698363 0.757389778 0.768886838 0.770295311 0.773859116 0.777479095 0.784531248 0.794848234 0.797550366 0.798388962 0.802080996 0.826626500 0.827189909 0.834718081 0.839372263 0.845928326 0.860459200 0.876645143 0.879825762 0.898397264 0.904486134 0.906921756 0.911113987 0.924533535 0.927814549 0.932985963 1.051051808 1.074669210 1.296538980</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="-4.67951561" y3="0.40345578" z3="1.92969698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.05147018" y3="0.68217347" z3="0.92816276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.79747735" y3="1.03701193" z3="2.14999046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.47141289" y3="0.66373284" z3="2.65817351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.31647525" y3="-1.08036167" z3="1.98201856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.62237108" y3="-1.31537278" z3="1.15235969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.22469622" y3="-1.68972348" z3="1.80417994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.66222726" y3="-1.52550691" z3="3.2925234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.71522195" y3="-0.97200607" z3="3.44275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.39365956" y3="-2.59491963" z3="3.21802517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.55400196" y3="-1.32898261" z3="4.52972659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.51244111" y3="-1.85590572" z3="4.38578161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.76261132" y3="-0.25508298" z3="4.67685573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.88874809" y3="-1.87503721" z3="5.76126977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.99263252" y3="-1.66604403" z3="7.42917999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.52100102" y3="-2.48132837" z3="6.8489534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.38619789" y3="-2.15778678" z3="8.33865051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92821446" y3="-0.63744084" z3="7.80652653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.38530118" y3="0.16856422" z3="8.41161115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.55093527" y3="-0.15537841" z3="6.88577357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.23205769" y3="-1.25068829" z3="8.58939608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.72444391" y3="-2.02016496" z3="7.96377736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.17718857" y3="-1.78665309" z3="9.46575407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.28017434" y3="-0.24329601" z3="9.07013611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.01926794" y3="-0.77688612" z3="9.69434025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.7953836" y3="0.49542617" z3="9.73613093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.01359185" y3="0.48934153" z3="7.94781391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.33386206" y3="1.13236737" z3="7.36253643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.81189467" y3="1.13578266" z3="8.35117809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.48215887" y3="-0.22621822" z3="7.24807295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.12125913" y3="-3.10891811" z3="6.07093389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.35198104" y3="-3.08114496" z3="7.16718071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.12584474" y3="-1.07587232" z3="6.61291672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.01735601" y3="-0.02970952" z3="6.30286744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.38433337" y3="1.7693066" z3="7.68228486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.4056938" y3="1.27272993" z3="6.69647257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.29207139" y3="2.85343638" z3="7.50026186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.36062025" y3="1.59191944" z3="8.16816245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.23065278" y3="1.26466312" z3="8.54782644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.28133467" y3="1.39732843" z3="8.00145415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.14825892" y3="1.90004293" z3="9.44715235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.36194076" y3="-0.18547278" z3="9.01717551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.17880427" y3="-0.25123201" z3="9.76371283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.45149417" y3="-0.51441835" z3="9.54617787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.72966154" y3="-1.23300452" z3="7.98754727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.66317109" y3="-2.45917847" z3="8.31499033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.55204029" y3="-0.92421027" z3="7.30688908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6795,.4035,1.9297;-5.0515,.6822,.9282;-3.7975,1.037,2.15;-5.4714,.6637,2.6582;-4.3165,-1.0804,1.982;-3.6224,-1.3154,1.1524;-5.2247,-1.6897,1.8042;-3.6622,-1.5255,3.2925;-2.7152,-.972,3.4428;-3.3937,-2.5949,3.218;-4.554,-1.329,4.5297;-5.5124,-1.8559,4.3858;-4.7626,-.2551,4.6769;-3.8887,-1.875,5.7613;-1.9926,-1.666,7.4292;-1.521,-2.4813,6.849;-2.3862,-2.1578,8.3387;-.9282,-.6374,7.8065;-1.3853,.1686,8.4116;-.5509,-.1554,6.8858;.2321,-1.2507,8.5894;.7244,-2.0202,7.9638;-.1772,-1.7867,9.4658;1.2802,-.2433,9.0701;2.0193,-.7769,9.6943;.7954,.4954,9.7361;2.0136,.4893,7.9478;1.3339,1.1324,7.3625;2.8119,1.1358,8.3512;2.4822,-.2262,7.2481;-4.1213,-3.1089,6.0709;-4.352,-3.0811,7.1672;-3.1258,-1.0759,6.6129;-3.0174,-.0297,6.3029;-5.3843,1.7693,7.6823;-5.4057,1.2727,6.6965;-5.2921,2.8534,7.5003;-6.3606,1.5919,8.1682;-4.2307,1.2647,8.5478;-3.2813,1.3973,8.0015;-4.1483,1.9,9.4472;-4.3619,-.1855,9.0172;-5.1788,-.2512,9.7637;-3.4515,-.5144,9.5462;-4.7297,-1.233,7.9875;-4.6632,-2.4592,8.315;-5.552,-.9242,7.3069;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262300822667</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">0.003083999703 0.000639442032 0.025969012888 0.008420832478</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">-0.125212080 -0.001149946 0.000084212 0.000195047 0.000350145 0.000531869 0.000802554 0.001015626 0.001051400 0.001588194 0.001916270 0.002130232 0.003578751 0.003707079 0.004288511 0.004651250 0.005185840 0.006605752 0.007558157 0.008284651 0.009939104 0.011742204 0.012569015 0.014064586 0.016704375 0.018562529 0.020905508 0.023840206 0.026178901 0.029876487 0.031828426 0.032791018 0.033289181 0.035327516 0.039450162 0.041178151 0.043187640 0.045317875 0.046949079 0.047265103 0.048268131 0.052409727 0.052979235 0.053093928 0.053474826 0.056380320 0.056967335 0.057640051 0.061151940 0.066919765 0.067208683 0.070279224 0.071968551 0.075238994 0.076473747 0.077024012 0.078096020 0.080907868 0.082624088 0.084630471 0.094797028 0.097098705 0.098897022 0.107105333 0.109554050 0.110861904 0.112334344 0.113017299 0.114353095 0.118852132 0.127446107 0.131655883 0.133665775 0.136334220 0.140493555 0.144364790 0.146748982 0.151641107 0.162936527 0.164595423 0.167971719 0.173262010 0.178998121 0.182331916 0.194863418 0.203292298 0.206344327 0.215981802 0.221869507 0.233528881 0.239089952 0.276621468 0.299601097 0.316942820 0.339594841 0.374975016 0.399983109 0.422774376 0.467490650 0.524164403 0.533402940 0.589078662 0.606284319 0.620049174 0.633313573 0.696659883 0.745701888 0.757389963 0.768886947 0.770295836 0.773859758 0.777480111 0.784965144 0.795823814 0.797555467 0.798393282 0.802084611 0.826628168 0.827191663 0.834714294 0.839377298 0.845930345 0.860478892 0.877677886 0.879988148 0.898405711 0.904513758 0.906924287 0.911129589 0.924567562 0.927869431 0.933068304 1.051052284 1.074669148 1.296537638</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="-4.68502838" y3="0.39645286" z3="1.91602993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.05248397" y3="0.6778587" z3="0.91549484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.80388471" y3="1.022275" z3="2.13743174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.47439875" y3="0.66123281" z3="2.63770714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.33497413" y3="-1.0896859" z3="1.97498087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.6483401" y3="-1.33312457" z3="1.14550207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.24611372" y3="-1.69190914" z3="1.80491545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.67547946" y3="-1.53238151" z3="3.28312745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.72444118" y3="-0.98563952" z3="3.42130109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.41573611" y3="-2.60258578" z3="3.21552253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.55265243" y3="-1.31834509" z3="4.52717138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.51926722" y3="-1.83462414" z3="4.39549511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.74677105" y3="-0.24144485" z3="4.66962558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.88243828" y3="-1.86588388" z3="5.75577043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.98703524" y3="-1.66070528" z3="7.42525811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.51376781" y3="-2.47303992" z3="6.84238195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.38149052" y3="-2.15674307" z3="8.33200191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.9239559" y3="-0.63290531" z3="7.8091992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.3834434" y3="0.17171484" z3="8.41435336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.54264752" y3="-0.14870175" z3="6.89104739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.2331218" y3="-1.24803448" z3="8.59584867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.72692695" y3="-2.01797543" z3="7.97172157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.17993812" y3="-1.78386114" z3="9.47069818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.28094994" y3="-0.24217639" z3="9.08059716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.01586496" y3="-0.7766621" z3="9.70934851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.79424126" y3="0.49849342" z3="9.74325266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.02187588" y3="0.48752459" z3="7.96088499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.34640682" y3="1.13081631" z3="7.37050416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.81903123" y3="1.13335164" z3="8.36756561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.49333645" y3="-0.23008998" z3="7.2649789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.11181144" y3="-3.10133961" z3="6.06114449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.34478102" y3="-3.07682221" z3="7.1580267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.11994299" y3="-1.06866945" z3="6.60984963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.01261409" y3="-0.02099409" z3="6.3044587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.38488527" y3="1.76820852" z3="7.68905346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.40356973" y3="1.27550105" z3="6.70106339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.29480481" y3="2.8533168" z3="7.51163036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.36161377" y3="1.58654668" z3="8.17279947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.23125175" y3="1.26275028" z3="8.55429349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.28122309" y3="1.39999867" z3="8.00995987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.15177835" y3="1.89452043" z3="9.4566382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.36006192" y3="-0.18970982" z3="9.01720935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.17735217" y3="-0.26033737" z3="9.76288515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.44938938" y3="-0.5193276" z3="9.54539578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.72524012" y3="-1.23333274" z3="7.98280814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.65707524" y3="-2.46087355" z3="8.30562051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.54755615" y3="-0.92329966" z3="7.30279722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.685,.3965,1.916;-5.0525,.6779,.9155;-3.8039,1.0223,2.1374;-5.4744,.6612,2.6377;-4.335,-1.0897,1.975;-3.6483,-1.3331,1.1455;-5.2461,-1.6919,1.8049;-3.6755,-1.5324,3.2831;-2.7244,-.9856,3.4213;-3.4157,-2.6026,3.2155;-4.5527,-1.3183,4.5272;-5.5193,-1.8346,4.3955;-4.7468,-.2414,4.6696;-3.8824,-1.8659,5.7558;-1.987,-1.6607,7.4253;-1.5138,-2.473,6.8424;-2.3815,-2.1567,8.332;-.924,-.6329,7.8092;-1.3834,.1717,8.4144;-.5426,-.1487,6.891;.2331,-1.248,8.5958;.7269,-2.018,7.9717;-.1799,-1.7839,9.4707;1.2809,-.2422,9.0806;2.0159,-.7767,9.7093;.7942,.4985,9.7433;2.0219,.4875,7.9609;1.3464,1.1308,7.3705;2.819,1.1334,8.3676;2.4933,-.2301,7.265;-4.1118,-3.1013,6.0611;-4.3448,-3.0768,7.158;-3.1199,-1.0687,6.6098;-3.0126,-.021,6.3045;-5.3849,1.7682,7.6891;-5.4036,1.2755,6.7011;-5.2948,2.8533,7.5116;-6.3616,1.5865,8.1728;-4.2313,1.2628,8.5543;-3.2812,1.4,8.01;-4.1518,1.8945,9.4566;-4.3601,-.1897,9.0172;-5.1774,-.2603,9.7629;-3.4494,-.5193,9.5454;-4.7252,-1.2333,7.9828;-4.6571,-2.4609,8.3056;-5.5476,-.9233,7.3028;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262335044492</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">0.002133749386 0.000438014145 0.034133535486 0.008422118178</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">-0.125211603 -0.000942333 0.000084216 0.000195004 0.000351912 0.000531907 0.000802865 0.001020607 0.001053924 0.001601943 0.001928543 0.002132134 0.003581781 0.004201764 0.004534772 0.004651310 0.005193756 0.006636012 0.007573487 0.008306195 0.009950363 0.011744848 0.012573558 0.014115475 0.016710780 0.018582618 0.020913078 0.023841406 0.026179268 0.029876637 0.031828629 0.032822558 0.033289422 0.035435206 0.039450935 0.041177699 0.043186164 0.045317297 0.046949609 0.047266734 0.048268967 0.052409311 0.052979971 0.053094888 0.053475990 0.056379959 0.056969253 0.057640390 0.061154398 0.066919818 0.067213169 0.070276011 0.071966048 0.075239225 0.076479283 0.077023596 0.078096043 0.080916170 0.082625488 0.084666091 0.094797053 0.097105535 0.098900571 0.107105730 0.109557030 0.110861717 0.112334345 0.113018407 0.114355815 0.118854185 0.127466341 0.131662200 0.133811096 0.136341147 0.140493713 0.144403461 0.146820008 0.151642875 0.162937037 0.164596246 0.167974759 0.173261679 0.179008177 0.182338280 0.194911157 0.203297690 0.206360919 0.216096758 0.221997090 0.233997889 0.239256512 0.276650855 0.299601233 0.317092857 0.339755158 0.375161297 0.399985291 0.422894591 0.467539195 0.524165586 0.533404710 0.589358191 0.606330896 0.620212176 0.633365095 0.696794672 0.745859032 0.757390086 0.768887254 0.770296525 0.773860081 0.777481033 0.785144593 0.796492309 0.797559616 0.798398682 0.802089399 0.826627817 0.827190731 0.834713511 0.839379988 0.845930845 0.860491900 0.878144918 0.880143760 0.898423476 0.904515627 0.906932263 0.911134091 0.924578139 0.927881142 0.933095755 1.051052403 1.074671054 1.296537604</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="-4.68675735" y3="0.39152982" z3="1.90638114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.07123357" y3="0.66452371" z3="0.90755965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.789853" y3="1.01192163" z3="2.1032982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.46055774" y3="0.67448651" z3="2.6458416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.34903209" y3="-1.09657278" z3="1.97101104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.67073947" y3="-1.3498576" z3="1.13725452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.26656495" y3="-1.6916231" z3="1.81051371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.68387365" y3="-1.54025093" z3="3.27615546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.71999743" y3="-1.00755133" z3="3.40150372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.44240459" y3="-2.61733599" z3="3.21181448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.5487155" y3="-1.30600267" z3="4.52601067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.52455335" y3="-1.80898312" z3="4.40397019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.72559164" y3="-0.22475264" z3="4.66533275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.87694987" y3="-1.85844161" z3="5.75138343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.98309775" y3="-1.65736768" z3="7.4228111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.50841067" y3="-2.46716369" z3="6.83742831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.37796608" y3="-2.15709098" z3="8.32735727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.92179685" y3="-0.62967739" z3="7.81136252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.38339228" y3="0.17345945" z3="8.41691005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.53867988" y3="-0.14343038" z3="6.89517563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.2334285" y3="-1.24572935" z3="8.59971794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.72838142" y3="-2.01512435" z3="7.97589978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.18169417" y3="-1.78238213" z3="9.47299712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.28031616" y3="-0.24059828" z3="9.08790476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.01279196" y3="-0.77552673" z3="9.7188408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.79203438" y3="0.50025783" z3="9.74904259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.025245" y3="0.48863978" z3="7.97080283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.3520913" y3="1.1318075" z3="7.37798707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.8210568" y3="1.13442042" z3="8.38014645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.49894938" y3="-0.22919552" z3="7.2768168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.10469124" y3="-3.09546571" z3="6.05166107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.33957741" y3="-3.075055" z3="7.14907521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.11576786" y3="-1.06356809" z3="6.60860048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.00962469" y3="-0.01485897" z3="6.30693957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.38607068" y3="1.76689191" z3="7.69519684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.40353589" y3="1.2776459" z3="6.70555024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.29761828" y3="2.85272609" z3="7.52160297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.36268437" y3="1.58209556" z3="8.17782393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.23210759" y3="1.26018294" z3="8.55927325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.28212188" y3="1.40073068" z3="8.01588296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.15397759" y3="1.88895615" z3="9.46370571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.3588368" y3="-0.19402077" z3="9.0172184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.17626124" y3="-0.26839494" z3="9.76233033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.44781984" y3="-0.52398731" z3="9.54461534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.72202082" y3="-1.23461211" z3="7.97911392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.6529845" y3="-2.4631254" z3="8.29797786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.54421637" y3="-0.92319204" z3="7.29955218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.6868,.3915,1.9064;-5.0712,.6645,.9076;-3.7899,1.0119,2.1033;-5.4606,.6745,2.6458;-4.349,-1.0966,1.971;-3.6707,-1.3499,1.1373;-5.2666,-1.6916,1.8105;-3.6839,-1.5403,3.2762;-2.72,-1.0076,3.4015;-3.4424,-2.6173,3.2118;-4.5487,-1.306,4.526;-5.5246,-1.809,4.404;-4.7256,-.2248,4.6653;-3.8769,-1.8584,5.7514;-1.9831,-1.6574,7.4228;-1.5084,-2.4672,6.8374;-2.378,-2.1571,8.3274;-.9218,-.6297,7.8114;-1.3834,.1735,8.4169;-.5387,-.1434,6.8952;.2334,-1.2457,8.5997;.7284,-2.0151,7.9759;-.1817,-1.7824,9.473;1.2803,-.2406,9.0879;2.0128,-.7755,9.7188;.792,.5003,9.749;2.0252,.4886,7.9708;1.3521,1.1318,7.378;2.8211,1.1344,8.3801;2.4989,-.2292,7.2768;-4.1047,-3.0955,6.0517;-4.3396,-3.0751,7.1491;-3.1158,-1.0636,6.6086;-3.0096,-.0149,6.3069;-5.3861,1.7669,7.6952;-5.4035,1.2776,6.7056;-5.2976,2.8527,7.5216;-6.3627,1.5821,8.1778;-4.2321,1.2602,8.5593;-3.2821,1.4007,8.0159;-4.154,1.889,9.4637;-4.3588,-.194,9.0172;-5.1763,-.2684,9.7623;-3.4478,-.524,9.5446;-4.722,-1.2346,7.9791;-4.653,-2.4631,8.298;-5.5442,-.9232,7.2996;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262350054199</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">0.003636457464 0.000653117780 0.034327647464 0.008420247106</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">-0.125211072 -0.001503335 0.000084996 0.000194974 0.000352174 0.000532376 0.000814806 0.001021099 0.001065808 0.001603710 0.001930430 0.002132067 0.003582024 0.004252963 0.004650677 0.005189654 0.005679829 0.006633556 0.007591189 0.008336174 0.009957703 0.011750837 0.012572917 0.014117622 0.016709838 0.018587516 0.020912794 0.023842824 0.026180223 0.029876615 0.031831498 0.033063200 0.033295807 0.035688667 0.039452171 0.041177676 0.043187488 0.045318877 0.046954780 0.047277870 0.048271397 0.052408878 0.052979863 0.053094194 0.053476434 0.056381353 0.056975206 0.057642762 0.061170770 0.066920391 0.067233744 0.070287881 0.071963666 0.075239769 0.076493175 0.077023986 0.078096084 0.080916386 0.082625773 0.084675177 0.094797055 0.097106971 0.098901889 0.107107867 0.109565326 0.110863849 0.112334630 0.113020898 0.114360229 0.118859860 0.127547306 0.131705842 0.133870907 0.136364635 0.140498024 0.144419251 0.146833501 0.151642425 0.162939505 0.164613823 0.168060005 0.173262506 0.179003332 0.182342802 0.194981496 0.203331349 0.206364032 0.216360189 0.222186230 0.234436718 0.239333402 0.276690765 0.299607133 0.317241967 0.339758426 0.375249846 0.399985349 0.422971077 0.467720369 0.524204831 0.533499554 0.590428342 0.606441114 0.620456353 0.633430486 0.696962129 0.746419609 0.757391251 0.768887982 0.770297059 0.773860320 0.777480962 0.785151835 0.796823397 0.797567121 0.798403424 0.802090623 0.826631654 0.827193203 0.834774457 0.839382494 0.845935954 0.860502051 0.878339351 0.880247421 0.898425625 0.904518354 0.906934099 0.911136046 0.924580605 0.927888690 0.933129022 1.051058033 1.074680395 1.296535382</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="-4.68505772" y3="0.38778534" z3="1.89480342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.06223756" y3="0.66561016" z3="0.89754922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.79003795" y3="0.99816485" z3="2.0963489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.45816464" y3="0.67544657" z3="2.62346814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.36647614" y3="-1.10600897" z3="1.96602156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.70339906" y3="-1.38165768" z3="1.12137113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.3008926" y3="-1.68887087" z3="1.82621526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.69227829" y3="-1.54636483" z3="3.26800294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.72702137" y3="-1.02071577" z3="3.3834419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.45982157" y3="-2.62348129" z3="3.21020538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.54381469" y3="-1.29568045" z3="4.52305143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.52464886" y3="-1.78806373" z3="4.40994596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.7079345" y3="-0.21295423" z3="4.65708842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.87062155" y3="-1.85021604" z3="5.74633721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.97865157" y3="-1.65347925" z3="7.42053866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.50259356" y3="-2.46068689" z3="6.83282838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.37428528" y3="-2.15686015" z3="8.32269862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.9187781" y3="-0.62627101" z3="7.81432706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.38223693" y3="0.17515282" z3="8.42065393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.53352141" y3="-0.13760962" z3="6.90031717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.23459969" y3="-1.24370624" z3="8.60424082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.73070736" y3="-2.01228173" z3="7.98039313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.18257603" y3="-1.78150916" z3="9.47579952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.28060495" y3="-0.23946717" z3="9.0960995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.01082155" y3="-0.7750594" z3="9.72908644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.79075009" y3="0.50144917" z3="9.75599469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.02940072" y3="0.48963578" z3="7.98153519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.35838558" y3="1.13294024" z3="7.38644156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.8239927" y3="1.13521777" z3="8.39353524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.50520537" y3="-0.22835121" z3="7.28915927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.0968654" y3="-3.08856698" z3="6.04197379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.3338485" y3="-3.07204122" z3="7.1395409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.11079752" y3="-1.05766735" z3="6.60706687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.00533764" y3="-0.00744297" z3="6.31008062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.38672464" y3="1.76605025" z3="7.70195317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.40317039" y3="1.2803918" z3="6.71053386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.29964646" y3="2.85262809" z3="7.53236819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.3632622" y3="1.57820068" z3="8.18352956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.23246571" y3="1.25772696" z3="8.56466912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.28244859" y3="1.40147155" z3="8.02218778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.15551386" y3="1.88328516" z3="9.47141594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.35753647" y3="-0.19830629" z3="9.01723412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.17540205" y3="-0.27657461" z3="9.76148918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.44645539" y3="-0.52898141" z3="9.54408289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.71848708" y3="-1.23536356" z3="7.97481902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.64860176" y3="-2.46517941" z3="8.28928629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.54033899" y3="-0.92240044" z3="7.2956205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.6851,.3878,1.8948;-5.0622,.6656,.8975;-3.79,.9982,2.0963;-5.4582,.6754,2.6235;-4.3665,-1.106,1.966;-3.7034,-1.3817,1.1214;-5.3009,-1.6889,1.8262;-3.6923,-1.5464,3.268;-2.727,-1.0207,3.3834;-3.4598,-2.6235,3.2102;-4.5438,-1.2957,4.5231;-5.5246,-1.7881,4.4099;-4.7079,-.213,4.6571;-3.8706,-1.8502,5.7463;-1.9787,-1.6535,7.4205;-1.5026,-2.4607,6.8328;-2.3743,-2.1569,8.3227;-.9188,-.6263,7.8143;-1.3822,.1752,8.4207;-.5335,-.1376,6.9003;.2346,-1.2437,8.6042;.7307,-2.0123,7.9804;-.1826,-1.7815,9.4758;1.2806,-.2395,9.0961;2.0108,-.7751,9.7291;.7908,.5014,9.756;2.0294,.4896,7.9815;1.3584,1.1329,7.3864;2.824,1.1352,8.3935;2.5052,-.2284,7.2892;-4.0969,-3.0886,6.042;-4.3338,-3.072,7.1395;-3.1108,-1.0577,6.6071;-3.0053,-.0074,6.3101;-5.3867,1.7661,7.702;-5.4032,1.2804,6.7105;-5.2996,2.8526,7.5324;-6.3633,1.5782,8.1835;-4.2325,1.2577,8.5647;-3.2824,1.4015,8.0222;-4.1555,1.8833,9.4714;-4.3575,-.1983,9.0172;-5.1754,-.2766,9.7615;-3.4465,-.529,9.5441;-4.7185,-1.2354,7.9748;-4.6486,-2.4652,8.2893;-5.5403,-.9224,7.2956;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262346787792</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">0.006142532002 0.000997481720 0.031063117479 0.008421153230</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">-0.125210484 -0.003424641 0.000086489 0.000198202 0.000353286 0.000532615 0.000821057 0.001025286 0.001084139 0.001628444 0.001948579 0.002134931 0.003582237 0.004252020 0.004659181 0.005193635 0.006408101 0.006702248 0.007761015 0.008918913 0.009958770 0.011749473 0.012594434 0.014177970 0.016729768 0.018868779 0.020963785 0.023856246 0.026185108 0.029877112 0.031839833 0.033279911 0.034157460 0.037025966 0.039455949 0.041177253 0.043194304 0.045329975 0.046977124 0.047344921 0.048278773 0.052409710 0.052983796 0.053103721 0.053517524 0.056393189 0.056984030 0.057646534 0.061189960 0.066919870 0.067245369 0.070283228 0.071962462 0.075240423 0.076518471 0.077028159 0.078096131 0.080916925 0.082625594 0.084673150 0.094797202 0.097109541 0.098989853 0.107114176 0.109592450 0.110877189 0.112336872 0.113024836 0.114377592 0.118874483 0.127723418 0.131804669 0.133899762 0.136411479 0.140512963 0.144418874 0.146879495 0.151653991 0.162953374 0.164710562 0.168520283 0.173263591 0.179049647 0.182342988 0.195070074 0.203375221 0.206364104 0.216498144 0.222223744 0.234415370 0.239324168 0.276688055 0.299608645 0.317238280 0.339784815 0.375270104 0.399985349 0.423159109 0.468408471 0.524331884 0.533826269 0.593432786 0.606844927 0.621385240 0.633679849 0.697366988 0.748129667 0.757400804 0.768892705 0.770298381 0.773860413 0.777482721 0.785150789 0.796854235 0.797569370 0.798403954 0.802091091 0.826663323 0.827243223 0.834824570 0.839386524 0.845935968 0.860505610 0.878350276 0.880250248 0.898425731 0.904518343 0.906933878 0.911135990 0.924580186 0.927888539 0.933127924 1.051058135 1.074681920 1.296533252</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="-4.69166893" y3="0.37904587" z3="1.88208705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.07523794" y3="0.65328719" z3="0.88428477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.77607701" y3="0.97828243" z3="2.06528578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.45222619" y3="0.69105107" z3="2.62509521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.38606676" y3="-1.11547206" z3="1.9601794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.72486671" y3="-1.3868348" z3="1.12515432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.3106486" y3="-1.69433876" z3="1.81735377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.70769645" y3="-1.55484664" z3="3.25966214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.73256451" y3="-1.03874294" z3="3.35968546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.48727266" y3="-2.63554832" z3="3.20764153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.54355353" y3="-1.28548595" z3="4.52180743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.53266303" y3="-1.76666959" z3="4.42095829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.69253598" y3="-0.19970572" z3="4.65145231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.86501756" y3="-1.84247683" z3="5.74166697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.97392498" y3="-1.64919815" z3="7.41751532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.49617784" y3="-2.4537036" z3="6.82749186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.37042575" y3="-2.15648109" z3="8.31712727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91558601" y3="-0.62253966" z3="7.8172656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.38114516" y3="0.17696506" z3="8.42456534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.52778618" y3="-0.13109569" z3="6.90574244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.23582383" y3="-1.24161489" z3="8.60904682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.73330459" y3="-2.00947392" z3="7.98531351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.18366225" y3="-1.78059511" z3="9.47885894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.28107997" y3="-0.23848289" z3="9.1049088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.00879948" y3="-0.77506587" z3="9.74011416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.78961914" y3="0.5025422" z3="9.7635877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.03436098" y3="0.49054121" z3="7.99309849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.36581814" y3="1.13434431" z3="7.39554677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.82779828" y3="1.13566496" z3="8.4080916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.51244864" y3="-0.22758721" z3="7.30234193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.08823198" y3="-3.08231131" z3="6.03333358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.32759813" y3="-3.06868953" z3="7.13145964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.1056047" y3="-1.05181811" z3="6.60457125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.00133917" y3="-0.00047708" z3="6.31151278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.38710623" y3="1.76553234" z3="7.7091229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.40227474" y3="1.28364135" z3="6.71579131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.30146105" y3="2.85290362" z3="7.54382194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.36367677" y3="1.57441152" z3="8.18947507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.23258408" y3="1.25550262" z3="8.57050153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.28238561" y3="1.40272703" z3="8.02914865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.15706399" y3="1.87753688" z3="9.47987334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.35600141" y3="-0.202501" z3="9.01715799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.17433566" y3="-0.2848427" z3="9.76044285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.44492037" y3="-0.53412741" z3="9.54338981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.7148538" y3="-1.23582158" z3="7.9704699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.64396956" y3="-2.46673374" z3="8.28073617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.53632579" y3="-0.92136026" z3="7.29161217">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.6917,.379,1.8821;-5.0752,.6533,.8843;-3.7761,.9783,2.0653;-5.4522,.6911,2.6251;-4.3861,-1.1155,1.9602;-3.7249,-1.3868,1.1252;-5.3106,-1.6943,1.8174;-3.7077,-1.5548,3.2597;-2.7326,-1.0387,3.3597;-3.4873,-2.6355,3.2076;-4.5436,-1.2855,4.5218;-5.5327,-1.7667,4.421;-4.6925,-.1997,4.6515;-3.865,-1.8425,5.7417;-1.9739,-1.6492,7.4175;-1.4962,-2.4537,6.8275;-2.3704,-2.1565,8.3171;-.9156,-.6225,7.8173;-1.3811,.177,8.4246;-.5278,-.1311,6.9057;.2358,-1.2416,8.609;.7333,-2.0095,7.9853;-.1837,-1.7806,9.4789;1.2811,-.2385,9.1049;2.0088,-.7751,9.7401;.7896,.5025,9.7636;2.0344,.4905,7.9931;1.3658,1.1343,7.3955;2.8278,1.1357,8.4081;2.5124,-.2276,7.3023;-4.0882,-3.0823,6.0333;-4.3276,-3.0687,7.1315;-3.1056,-1.0518,6.6046;-3.0013,-.0005,6.3115;-5.3871,1.7655,7.7091;-5.4023,1.2836,6.7158;-5.3015,2.8529,7.5438;-6.3637,1.5744,8.1895;-4.2326,1.2555,8.5705;-3.2824,1.4027,8.0291;-4.1571,1.8775,9.4799;-4.356,-.2025,9.0172;-5.1743,-.2848,9.7604;-3.4449,-.5341,9.5434;-4.7149,-1.2358,7.9705;-4.644,-2.4667,8.2807;-5.5363,-.9214,7.2916;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262339838329</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">0.006808723939 0.001347619260 0.032786266853 0.008421982359</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">-0.125210119 -0.004530955 0.000086684 0.000198192 0.000353557 0.000532634 0.000821167 0.001025659 0.001085318 0.001633845 0.001950739 0.002135813 0.003582214 0.004260766 0.004679229 0.005193378 0.006386684 0.006709004 0.007772198 0.009070417 0.009985899 0.011760417 0.012616170 0.014394674 0.016783980 0.019334768 0.021102164 0.023872932 0.026192962 0.029877968 0.031844239 0.033281418 0.034793236 0.039437824 0.041176534 0.041267056 0.043209044 0.045354207 0.047005518 0.047513225 0.048288994 0.052414601 0.052999385 0.053158735 0.053738564 0.056395166 0.056983559 0.057646130 0.061186442 0.066919718 0.067244287 0.070281542 0.071958911 0.075243937 0.076565385 0.077029245 0.078096179 0.080919618 0.082625634 0.084685159 0.094797318 0.097146846 0.099445975 0.107121837 0.109609040 0.110876160 0.112365112 0.113045286 0.114427529 0.118885283 0.127922872 0.131918616 0.133898417 0.136452480 0.140527485 0.144439421 0.147051020 0.151675592 0.162968289 0.164812466 0.169162997 0.173263730 0.179159717 0.182343232 0.195171625 0.203417398 0.206362775 0.216599206 0.222241306 0.234395115 0.239382595 0.276689375 0.299609743 0.317239037 0.339893482 0.375270346 0.399985352 0.423390162 0.469673731 0.524542126 0.534508617 0.598112711 0.607903684 0.623395196 0.634247028 0.697785619 0.751181321 0.757428469 0.768908009 0.770301413 0.773860976 0.777495404 0.785224574 0.797512696 0.798214181 0.798658566 0.802107555 0.826782643 0.827806671 0.835115727 0.839409339 0.845936590 0.860510363 0.878360618 0.880253770 0.898441710 0.904531763 0.906986510 0.911136156 0.924580322 0.927889259 0.933127132 1.051059330 1.074681628 1.296531683</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="-4.68812361" y3="0.37683432" z3="1.87129825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.08524383" y3="0.64302934" z3="0.87535039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.77834632" y3="0.97500483" z3="2.04388895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.43940351" y3="0.68678053" z3="2.61498133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.39478509" y3="-1.11942405" z3="1.95665749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.74835711" y3="-1.41824529" z3="1.1052037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.34343487" y3="-1.68598221" z3="1.83546389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.71361877" y3="-1.56117905" z3="3.2536824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.73161385" y3="-1.05978176" z3="3.3466766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.51168656" y3="-2.64745651" z3="3.20569322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.53888851" y3="-1.27412455" z3="4.51858299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.53466592" y3="-1.74304018" z3="4.42713854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.67361755" y3="-0.1859364" z3="4.6442435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.85970354" y3="-1.83471578" z3="5.73623474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.96991659" y3="-1.64538048" z3="7.41404498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.490337" y3="-2.44690923" z3="6.82135844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.36699402" y3="-2.15686698" z3="8.31104526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91342238" y3="-0.61904442" z3="7.81949352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.38116426" y3="0.17835003" z3="8.42790038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.52366638" y3="-0.12467259" z3="6.91044467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.23627068" y3="-1.2396093" z3="8.6126273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.73505971" y3="-2.00644654" z3="7.98868937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.18522946" y3="-1.78008768" z3="9.48053209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.2806518" y3="-0.23763242" z3="9.11276229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.0060396" y3="-0.77538093" z3="9.74960265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.78769503" y3="0.50298562" z3="9.7707552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.03800001" y3="0.49207991" z3="8.00418424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.37177364" y3="1.13657678" z3="7.40486677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.8302114" y3="1.1365996" z3="8.42248292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.51829889" y3="-0.22559419" z3="7.31452795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.08160926" y3="-3.0758276" z3="6.02336962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.32256219" y3="-3.06629468" z3="7.12189617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.10149201" y3="-1.0462289" z3="6.60217139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.99828486" y3="0.00614625" z3="6.31282539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.3875468" y3="1.76507524" z3="7.7163518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.40186397" y3="1.28694575" z3="6.72122685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.30323644" y3="2.8531671" z3="7.55522532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.36398432" y3="1.57092498" z3="8.19572252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.23261356" y3="1.25316189" z3="8.57606375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.28249786" y3="1.40345389" z3="8.0354566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.15799924" y3="1.87180857" z3="9.48777646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.35448984" y3="-0.20663145" z3="9.01716463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.17303621" y3="-0.29266681" z3="9.75979573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.44325711" y3="-0.53920885" z3="9.54255285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.7117826" y3="-1.23643617" z3="7.96655502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.63998843" y3="-2.4683928" z3="8.27260733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.53302097" y3="-0.92038953" z3="7.28817639">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.6881,.3768,1.8713;-5.0852,.643,.8754;-3.7783,.975,2.0439;-5.4394,.6868,2.615;-4.3948,-1.1194,1.9567;-3.7484,-1.4182,1.1052;-5.3434,-1.686,1.8355;-3.7136,-1.5612,3.2537;-2.7316,-1.0598,3.3467;-3.5117,-2.6475,3.2057;-4.5389,-1.2741,4.5186;-5.5347,-1.743,4.4271;-4.6736,-.1859,4.6442;-3.8597,-1.8347,5.7362;-1.9699,-1.6454,7.414;-1.4903,-2.4469,6.8214;-2.367,-2.1569,8.311;-.9134,-.619,7.8195;-1.3812,.1784,8.4279;-.5237,-.1247,6.9104;.2363,-1.2396,8.6126;.7351,-2.0064,7.9887;-.1852,-1.7801,9.4805;1.2807,-.2376,9.1128;2.006,-.7754,9.7496;.7877,.503,9.7708;2.038,.4921,8.0042;1.3718,1.1366,7.4049;2.8302,1.1366,8.4225;2.5183,-.2256,7.3145;-4.0816,-3.0758,6.0234;-4.3226,-3.0663,7.1219;-3.1015,-1.0462,6.6022;-2.9983,.0061,6.3128;-5.3875,1.7651,7.7164;-5.4019,1.2869,6.7212;-5.3032,2.8532,7.5552;-6.364,1.5709,8.1957;-4.2326,1.2532,8.5761;-3.2825,1.4035,8.0355;-4.158,1.8718,9.4878;-4.3545,-.2066,9.0172;-5.173,-.2927,9.7598;-3.4433,-.5392,9.5426;-4.7118,-1.2364,7.9666;-4.64,-2.4684,8.2726;-5.533,-.9204,7.2882;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262379678762</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">0.007568559164 0.001236828832 0.029837856228 0.008420386392</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">-0.125210467 -0.003282134 0.000087571 0.000198543 0.000354859 0.000532943 0.000822188 0.001025942 0.001085816 0.001634235 0.001950960 0.002136215 0.003582484 0.004271360 0.004691263 0.005196317 0.006406803 0.006712219 0.007773845 0.009078646 0.009989992 0.011768009 0.012616558 0.014464317 0.016808319 0.019498339 0.021192955 0.023879303 0.026195107 0.029878503 0.031845839 0.033281561 0.034996626 0.039445186 0.041176121 0.043177009 0.044478201 0.045432536 0.047025303 0.047777543 0.048301344 0.052419676 0.053010281 0.053216441 0.054217534 0.056406645 0.056992412 0.057654025 0.061215348 0.066920197 0.067278916 0.070279250 0.071957474 0.075252028 0.076628129 0.077029097 0.078096209 0.080919835 0.082625685 0.084700471 0.094797740 0.097205350 0.100408026 0.107127223 0.109613329 0.110881154 0.112443913 0.113091365 0.114518276 0.118890108 0.128033766 0.131976040 0.133911095 0.136461349 0.140532355 0.144464475 0.147223849 0.151690822 0.162975404 0.164846512 0.169347922 0.173263569 0.179311056 0.182350764 0.195185478 0.203415194 0.206361336 0.216582626 0.222265324 0.234513794 0.239510088 0.276707141 0.299610980 0.317318163 0.339944937 0.375272444 0.399986095 0.423540860 0.470501738 0.524643439 0.534902218 0.600174461 0.608849882 0.625028761 0.634805135 0.697908224 0.753355550 0.757481003 0.768937888 0.770304983 0.773861934 0.777515680 0.785375878 0.797531955 0.798364648 0.801982642 0.803711126 0.826846277 0.829916430 0.835538448 0.839466178 0.845938503 0.860513682 0.878383402 0.880261338 0.898465908 0.904569653 0.907180336 0.911138509 0.924588678 0.927890922 0.933133247 1.051065083 1.074681261 1.296529402</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">22</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.69369958" y3="0.36813269" z3="1.85801622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.09013877" y3="0.63696175" z3="0.86569281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.76614961" y3="0.95324459" z3="2.01601286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.43469959" y3="0.70247434" z3="2.60826111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.41788941" y3="-1.13275675" z3="1.9507589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.77819497" y3="-1.43257571" z3="1.10490323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.36138012" y3="-1.6924994" z3="1.83421388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.72640437" y3="-1.56993357" z3="3.24520815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.73980641" y3="-1.07590979" z3="3.32448906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.53105326" y3="-2.65371775" z3="3.20350857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.5350446" y3="-1.26478846" z3="4.51669116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.53674137" y3="-1.72152778" z3="4.43472642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.65422136" y3="-0.1738104" z3="4.63576434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.85360219" y3="-1.82688507" z3="5.73170671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.96531743" y3="-1.64102038" z3="7.41098102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.48400672" y3="-2.43921083" z3="6.81529008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.362725" y3="-2.15703907" z3="8.30518215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.91073386" y3="-0.61509589" z3="7.82216184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.38052035" y3="0.18015415" z3="8.43174406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.51898311" y3="-0.11773329" z3="6.91562751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.23703504" y3="-1.23758151" z3="8.61645615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.73705483" y3="-2.00304204" z3="7.99188856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.18671512" y3="-1.78001561" z3="9.48200903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.28041685" y3="-0.23709588" z3="9.12152813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.00327651" y3="-0.77627007" z3="9.75998078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.78580695" y3="0.50291536" z3="9.77893583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.04198858" y3="0.49357796" z3="8.01658833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.37821397" y3="1.13903672" z3="7.41566353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.8329721" y3="1.1372259" z3="8.43851322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.52439166" y3="-0.22353589" z3="7.32785927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.07369407" y3="-3.06926764" z3="6.01445691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.3169134" y3="-3.06312363" z3="7.11292265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.09682967" y3="-1.04014391" z3="6.60049856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.99463741" y3="0.01356991" z3="6.3152914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.38776658" y3="1.76494265" z3="7.72438211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.40182257" y3="1.29072581" z3="6.72744321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.3045753" y3="2.85372353" z3="7.5674915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.36387752" y3="1.56796226" z3="8.20314819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.23220385" y3="1.25079676" z3="8.581886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.28240275" y3="1.40393537" z3="8.04162186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.15791547" y3="1.86599254" z3="9.49589171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.35263319" y3="-0.21075967" z3="9.01740683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.17149645" y3="-0.30063191" z3="9.75923894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.44130015" y3="-0.54429794" z3="9.54201152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.70798523" y3="-1.23683733" z3="7.96247495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.63559612" y3="-2.46995522" z3="8.26418331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.5289636" y3="-0.91897258" z3="7.28463928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6937,.3681,1.858;-5.0901,.637,.8657;-3.7661,.9532,2.016;-5.4347,.7025,2.6083;-4.4179,-1.1328,1.9508;-3.7782,-1.4326,1.1049;-5.3614,-1.6925,1.8342;-3.7264,-1.5699,3.2452;-2.7398,-1.0759,3.3245;-3.5311,-2.6537,3.2035;-4.535,-1.2648,4.5167;-5.5367,-1.7215,4.4347;-4.6542,-.1738,4.6358;-3.8536,-1.8269,5.7317;-1.9653,-1.641,7.411;-1.484,-2.4392,6.8153;-2.3627,-2.157,8.3052;-.9107,-.6151,7.8222;-1.3805,.1802,8.4317;-.519,-.1177,6.9156;.237,-1.2376,8.6165;.7371,-2.003,7.9919;-.1867,-1.78,9.482;1.2804,-.2371,9.1215;2.0033,-.7763,9.76;.7858,.5029,9.7789;2.042,.4936,8.0166;1.3782,1.139,7.4157;2.833,1.1372,8.4385;2.5244,-.2235,7.3279;-4.0737,-3.0693,6.0145;-4.3169,-3.0631,7.1129;-3.0968,-1.0401,6.6005;-2.9946,.0136,6.3153;-5.3878,1.7649,7.7244;-5.4018,1.2907,6.7274;-5.3046,2.8537,7.5675;-6.3639,1.568,8.2031;-4.2322,1.2508,8.5819;-3.2824,1.4039,8.0416;-4.1579,1.866,9.4959;-4.3526,-.2108,9.0174;-5.1715,-.3006,9.7592;-3.4413,-.5443,9.542;-4.708,-1.2368,7.9625;-4.6356,-2.47,8.2642;-5.529,-.919,7.2846;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262431897251</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">0.005222550962 0.000869857058 0.031645905668 0.008420039315</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">-0.125210059 -0.001866321 0.000087771 0.000198446 0.000354786 0.000533017 0.000823094 0.001026015 0.001086013 0.001636057 0.001952504 0.002136659 0.003585023 0.004286270 0.004709624 0.005201841 0.006407776 0.006713825 0.007779294 0.009135062 0.009989771 0.011768264 0.012617011 0.014472144 0.016814802 0.019534999 0.021265635 0.023897936 0.026196818 0.029880099 0.031847200 0.033281467 0.035240256 0.039447113 0.041175509 0.043182691 0.045187050 0.045815039 0.047038657 0.047948179 0.048313115 0.052420634 0.053011467 0.053233789 0.054536909 0.056422398 0.057006935 0.057665262 0.061275345 0.066921884 0.067355559 0.070279575 0.071963448 0.075262198 0.076679655 0.077033226 0.078096237 0.080919646 0.082625534 0.084701446 0.094797656 0.097237487 0.101469917 0.107133953 0.109612323 0.110902647 0.112522873 0.113162697 0.114600634 0.118890110 0.128087912 0.132014828 0.134026179 0.136462056 0.140533157 0.144466508 0.147228260 0.151689139 0.162977714 0.164849922 0.169346670 0.173265050 0.179377418 0.182374321 0.195186919 0.203415747 0.206360008 0.216577060 0.222261532 0.234483703 0.239496534 0.276705496 0.299610707 0.317309219 0.339943334 0.375280350 0.399988172 0.423644310 0.470945043 0.524691540 0.535132521 0.600971343 0.609325564 0.625542613 0.634937327 0.697912653 0.754482855 0.757540151 0.768966493 0.770307343 0.773863221 0.777531050 0.785506071 0.797532957 0.798368121 0.802043474 0.806939449 0.826859519 0.831790273 0.835916142 0.839540368 0.845941772 0.860519694 0.878629061 0.880439060 0.898490637 0.904653395 0.907470614 0.911153251 0.924612851 0.927916317 0.933134952 1.051066236 1.074680528 1.296527946</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.69347479" y3="0.36233162" z3="1.84665682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.10155279" y3="0.62736557" z3="0.8553771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.76602785" y3="0.94120509" z3="1.99614626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.42429471" y3="0.70054294" z3="2.60014159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.42920467" y3="-1.138271" z3="1.94596507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.80172897" y3="-1.45629302" z3="1.09195638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.38557869" y3="-1.68810471" z3="1.84485319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.73528285" y3="-1.57623653" z3="3.23739628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.73758029" y3="-1.09767064" z3="3.30358695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.56269917" y3="-2.66968204" z3="3.20354515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.530809" y3="-1.25153021" z3="4.51252163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.53861167" y3="-1.69722664" z3="4.44129621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.63871854" y3="-0.16109757" z3="4.62759092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.8475045" y3="-1.81761695" z3="5.72556699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.96094894" y3="-1.63698801" z3="7.40787144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.47797572" y3="-2.43237397" z3="6.80978781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.35923668" y3="-2.15696864" z3="8.29940839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.90795102" y3="-0.61176679" z3="7.82490365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37968322" y3="0.18124724" z3="8.4359072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.51424777" y3="-0.11121441" z3="6.92093171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.23816263" y3="-1.23616767" z3="8.62009091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.73981595" y3="-1.99985623" z3="7.99460287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.18749331" y3="-1.78102656" z3="9.48319156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.28010809" y3="-0.23677106" z3="9.13019282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.00097046" y3="-0.77723515" z3="9.76978948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.78359993" y3="0.50205901" z3="9.78751931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.04504613" y3="0.49584011" z3="8.02888187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.38318567" y3="1.14235833" z3="7.4269875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.83472079" y3="1.13875154" z3="8.45433383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.52954537" y3="-0.22010773" z3="7.34040969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.06629641" y3="-3.0612937" z3="6.00376601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.31154694" y3="-3.05901621" z3="7.10287907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.09166341" y3="-1.033819" z3="6.59785759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.98985276" y3="0.02088402" z3="6.31676611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.38808157" y3="1.76502009" z3="7.73256469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.40209855" y3="1.29463916" z3="6.73377888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.30593455" y3="2.85448204" z3="7.57986755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.36384276" y3="1.5652891" z3="8.21099391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.23170922" y3="1.248613" z3="8.58764068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.28213875" y3="1.40486551" z3="8.0477317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.15777139" y3="1.86017754" z3="9.50419949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.35077069" y3="-0.21482878" z3="9.01724362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.16997277" y3="-0.30848264" z3="9.75823354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.43943698" y3="-0.54949584" z3="9.541114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.70448454" y3="-1.2368597" z3="7.95794703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.63142268" y3="-2.47122703" z3="8.25479553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.52500994" y3="-0.91710617" z3="7.28056183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6935,.3623,1.8467;-5.1016,.6274,.8554;-3.766,.9412,1.9961;-5.4243,.7005,2.6001;-4.4292,-1.1383,1.946;-3.8017,-1.4563,1.092;-5.3856,-1.6881,1.8449;-3.7353,-1.5762,3.2374;-2.7376,-1.0977,3.3036;-3.5627,-2.6697,3.2035;-4.5308,-1.2515,4.5125;-5.5386,-1.6972,4.4413;-4.6387,-.1611,4.6276;-3.8475,-1.8176,5.7256;-1.9609,-1.637,7.4079;-1.478,-2.4324,6.8098;-2.3592,-2.157,8.2994;-.908,-.6118,7.8249;-1.3797,.1812,8.4359;-.5142,-.1112,6.9209;.2382,-1.2362,8.6201;.7398,-1.9999,7.9946;-.1875,-1.781,9.4832;1.2801,-.2368,9.1302;2.001,-.7772,9.7698;.7836,.5021,9.7875;2.045,.4958,8.0289;1.3832,1.1424,7.427;2.8347,1.1388,8.4543;2.5295,-.2201,7.3404;-4.0663,-3.0613,6.0038;-4.3115,-3.059,7.1029;-3.0917,-1.0338,6.5979;-2.9899,.0209,6.3168;-5.3881,1.765,7.7326;-5.4021,1.2946,6.7338;-5.3059,2.8545,7.5799;-6.3638,1.5653,8.211;-4.2317,1.2486,8.5876;-3.2821,1.4049,8.0477;-4.1578,1.8602,9.5042;-4.3508,-.2148,9.0172;-5.17,-.3085,9.7582;-3.4394,-.5495,9.5411;-4.7045,-1.2369,7.9579;-4.6314,-2.4712,8.2548;-5.525,-.9171,7.2806;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262456344864</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">0.004453314885 0.000769960380 0.033678380108 0.008422170731</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">-0.125209259 -0.002076070 0.000088586 0.000203927 0.000354858 0.000533596 0.000824508 0.001029097 0.001091551 0.001636709 0.001977852 0.002136886 0.003606200 0.004302655 0.004750337 0.005206235 0.006494205 0.006713761 0.007809775 0.009312888 0.009991104 0.011772387 0.012617359 0.014476538 0.016814556 0.019538034 0.021396998 0.024007629 0.026276564 0.029886060 0.031848423 0.033282325 0.036254405 0.039455376 0.041177414 0.043185613 0.045249277 0.046080797 0.047042688 0.047966839 0.048313149 0.052419843 0.053011483 0.053236841 0.054651304 0.056420210 0.057010387 0.057670738 0.061343435 0.066921318 0.067484228 0.070307866 0.071969538 0.075266079 0.076689858 0.077043106 0.078096240 0.080920753 0.082625787 0.084706678 0.094797911 0.097255587 0.102182664 0.107143343 0.109611899 0.110909235 0.112551753 0.113194712 0.114630377 0.118890956 0.128119082 0.132058336 0.134296026 0.136463448 0.140536295 0.144466700 0.147241615 0.151701337 0.162986279 0.164859889 0.169346122 0.173270175 0.179549398 0.182479684 0.195189180 0.203425406 0.206359520 0.216611160 0.222282279 0.234486788 0.239490499 0.276705420 0.299610614 0.317303134 0.339943214 0.375307279 0.399989283 0.423809160 0.471405701 0.524729627 0.535298379 0.601132351 0.609389360 0.625535585 0.634976679 0.698148459 0.755066392 0.757607329 0.768993988 0.770308660 0.773863864 0.777548608 0.785548909 0.797533354 0.798369801 0.802054571 0.808872991 0.826869669 0.833477521 0.835918480 0.839559989 0.845970484 0.860520234 0.878826622 0.880634295 0.898493885 0.904707275 0.907597585 0.911169476 0.924627483 0.927924409 0.933134612 1.051080917 1.074680157 1.296525827</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.69513438" y3="0.35537052" z3="1.83399153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.11061417" y3="0.61541538" z3="0.84548883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.75341535" y3="0.92506062" z3="1.96246788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.41214521" y3="0.71301852" z3="2.59667324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.44837586" y3="-1.14943984" z3="1.94256485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.83164269" y3="-1.47829201" z3="1.0865808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.40972474" y3="-1.68955694" z3="1.85321782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.74536378" y3="-1.58465171" z3="3.23101183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.75419096" y3="-1.10749059" z3="3.29093014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.56848429" y3="-2.66847739" z3="3.20229655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.52683432" y3="-1.24513757" z3="4.51001055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.54666257" y3="-1.67303502" z3="4.44949182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.60921701" y3="-0.14554927" z3="4.61958275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.84212892" y3="-1.81277528" z3="5.72073696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.95702207" y3="-1.63428974" z3="7.40473385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.47213284" y3="-2.42697017" z3="6.80458101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.3559957" y3="-2.15784285" z3="8.29385366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.90581322" y3="-0.60932431" z3="7.82704978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37940948" y3="0.18151451" z3="8.43941835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.51056386" y3="-0.10577639" z3="6.92546252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.23906836" y3="-1.23514503" z3="8.62294934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.74256688" y3="-1.99682954" z3="7.99649728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.18808358" y3="-1.7826006" z3="9.48365267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.27936864" y3="-0.23658774" z3="9.13811139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.99871864" y3="-0.77831572" z3="9.77833014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.78095455" y3="0.50054919" z3="9.79587883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.0470511" y3="0.49881312" z3="8.04056889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.38658571" y3="1.14638205" z3="7.43828941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.83528704" y3="1.14108989" z3="8.46967317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.53377938" y3="-0.21538483" z3="7.35184843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.05996198" y3="-3.0571473" z3="5.99580633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.30704279" y3="-3.05723228" z3="7.09446133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.0875299" y3="-1.03005031" z3="6.59530211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.98648593" y3="0.02558171" z3="6.31738731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.38832225" y3="1.76535711" z3="7.7402792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.40298536" y3="1.29870917" z3="6.73977002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.30696338" y3="2.85544238" z3="7.59163061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.36351624" y3="1.56325899" z3="8.21884246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.23096867" y3="1.2463764" z3="8.59244891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.28191152" y3="1.40525443" z3="8.05247648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.15671858" y3="1.85441649" z3="9.51128727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.34890453" y3="-0.21870789" z3="9.01651856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.16843968" y3="-0.31582727" z3="9.75670686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.43761409" y3="-0.55452012" z3="9.53972869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.70124139" y3="-1.23732843" z3="7.95351496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.6281576" y3="-2.47235565" z3="8.2470093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.52114546" y3="-0.91563141" z3="7.27623716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6951,.3554,1.834;-5.1106,.6154,.8455;-3.7534,.9251,1.9625;-5.4121,.713,2.5967;-4.4484,-1.1494,1.9426;-3.8316,-1.4783,1.0866;-5.4097,-1.6896,1.8532;-3.7454,-1.5847,3.231;-2.7542,-1.1075,3.2909;-3.5685,-2.6685,3.2023;-4.5268,-1.2451,4.51;-5.5467,-1.673,4.4495;-4.6092,-.1455,4.6196;-3.8421,-1.8128,5.7207;-1.957,-1.6343,7.4047;-1.4721,-2.427,6.8046;-2.356,-2.1578,8.2939;-.9058,-.6093,7.827;-1.3794,.1815,8.4394;-.5106,-.1058,6.9255;.2391,-1.2351,8.6229;.7426,-1.9968,7.9965;-.1881,-1.7826,9.4837;1.2794,-.2366,9.1381;1.9987,-.7783,9.7783;.781,.5005,9.7959;2.0471,.4988,8.0406;1.3866,1.1464,7.4383;2.8353,1.1411,8.4697;2.5338,-.2154,7.3518;-4.06,-3.0571,5.9958;-4.307,-3.0572,7.0945;-3.0875,-1.0301,6.5953;-2.9865,.0256,6.3174;-5.3883,1.7654,7.7403;-5.403,1.2987,6.7398;-5.307,2.8554,7.5916;-6.3635,1.5633,8.2188;-4.231,1.2464,8.5924;-3.2819,1.4053,8.0525;-4.1567,1.8544,9.5113;-4.3489,-.2187,9.0165;-5.1684,-.3158,9.7567;-3.4376,-.5545,9.5397;-4.7012,-1.2373,7.9535;-4.6282,-2.4724,8.247;-5.5211,-.9156,7.2762;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262424428473</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">0.005498940611 0.001346275782 0.036581128819 0.008421902603</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">-0.125209076 -0.006206056 0.000089773 0.000205030 0.000356684 0.000534917 0.000827798 0.001031421 0.001101188 0.001636982 0.002000939 0.002137698 0.003627276 0.004301852 0.004746170 0.005217779 0.006687542 0.006886666 0.007894526 0.009489500 0.009991219 0.011827152 0.012618786 0.014523159 0.016815083 0.019549921 0.021719281 0.024401007 0.026697018 0.029901951 0.031849283 0.033284504 0.039377916 0.040912281 0.041786338 0.043280633 0.045319114 0.046466267 0.047042138 0.048106911 0.048368368 0.052424649 0.053011740 0.053236773 0.054637211 0.056444453 0.057009287 0.057672133 0.061468656 0.066921278 0.067730214 0.070318074 0.072039170 0.075265492 0.076690414 0.077080865 0.078096305 0.080922796 0.082629483 0.084761371 0.094809451 0.097275790 0.102390181 0.107149734 0.109619446 0.110908411 0.112550637 0.113193755 0.114628286 0.118908840 0.128158899 0.132163772 0.134840894 0.136493029 0.140558613 0.144514763 0.147608847 0.151818087 0.163024129 0.164904483 0.169364822 0.173290965 0.179863482 0.182767947 0.195199358 0.203445445 0.206360297 0.216596320 0.222274886 0.234482670 0.239494926 0.276716374 0.299626996 0.317390432 0.339957406 0.375459041 0.399990644 0.424229821 0.472910914 0.524882125 0.535895173 0.601218535 0.609387879 0.626420077 0.636420947 0.699822344 0.756281724 0.757995827 0.769071008 0.770316178 0.773867501 0.777592379 0.785559341 0.797534117 0.798370819 0.802057496 0.809582889 0.826876600 0.834378362 0.836402751 0.839562311 0.846003680 0.860520092 0.879120386 0.881319816 0.898494006 0.904781908 0.907675913 0.911192035 0.924633496 0.927931977 0.933137479 1.051082325 1.074703727 1.296524453</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.69763979" y3="0.34956476" z3="1.8192156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.11566845" y3="0.60845418" z3="0.83247091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.75334474" y3="0.90922958" z3="1.93995631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.40618338" y3="0.71861219" z3="2.58044741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.46512184" y3="-1.15587076" z3="1.939351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.85853159" y3="-1.4972295" z3="1.08209109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.43049411" y3="-1.68894389" z3="1.8621389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.75498045" y3="-1.58396663" z3="3.22589055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.74002055" y3="-1.12422046" z3="3.26213299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.60506542" y3="-2.68399887" z3="3.20444271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.52203855" y3="-1.22854043" z3="4.50965951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.53073735" y3="-1.65677128" z3="4.45065963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.61242463" y3="-0.14249681" z3="4.61532478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.83631888" y3="-1.80253686" z3="5.71729011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.95256464" y3="-1.63124825" z3="7.40289437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.46684611" y3="-2.42116719" z3="6.79983903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.35212667" y3="-2.15876179" z3="8.28937177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.90281648" y3="-0.60701278" z3="7.82993621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37821401" y3="0.18187227" z3="8.44342038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.50630283" y3="-0.10079949" z3="6.93041119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24065357" y3="-1.23446884" z3="8.62633492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.74574531" y3="-1.99415264" z3="7.99876192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.18819008" y3="-1.78456184" z3="9.48454209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.27922918" y3="-0.23680997" z3="9.14650499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.99707515" y3="-0.77980363" z3="9.78735596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.77871655" y3="0.4986076" z3="9.80465152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.04949846" y3="0.50142611" z3="8.05266043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.39035229" y3="1.15006842" z3="7.45004224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.83626648" y3="1.14307932" z3="8.48536262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.53843805" y3="-0.21101027" z3="7.36365301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.05339641" y3="-3.04882135" z3="5.98610035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.30258988" y3="-3.05380333" z3="7.08573992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.0822026" y3="-1.02398924" z3="6.59505042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.98135321" y3="0.03248491" z3="6.32059956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.38825516" y3="1.76583175" z3="7.74805792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.40345121" y3="1.30295107" z3="6.74577812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.30748232" y3="2.85650467" z3="7.60341895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.36298733" y3="1.5615749" z3="8.22666425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.23004449" y3="1.24430396" z3="8.59756041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.28145355" y3="1.40549343" z3="8.05749459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.15534907" y3="1.84907977" z3="9.51847911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.34708028" y3="-0.22225611" z3="9.01672051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.16689651" y3="-0.32248611" z3="9.75611639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.43573799" y3="-0.55917527" z3="9.5391041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.69783008" y3="-1.23731552" z3="7.94989439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.62459166" y3="-2.47378738" z3="8.23893303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.51712675" y3="-0.91379513" z3="7.27282565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6976,.3496,1.8192;-5.1157,.6085,.8325;-3.7533,.9092,1.94;-5.4062,.7186,2.5804;-4.4651,-1.1559,1.9394;-3.8585,-1.4972,1.0821;-5.4305,-1.6889,1.8621;-3.755,-1.584,3.2259;-2.74,-1.1242,3.2621;-3.6051,-2.684,3.2044;-4.522,-1.2285,4.5097;-5.5307,-1.6568,4.4507;-4.6124,-.1425,4.6153;-3.8363,-1.8025,5.7173;-1.9526,-1.6312,7.4029;-1.4668,-2.4212,6.7998;-2.3521,-2.1588,8.2894;-.9028,-.607,7.8299;-1.3782,.1819,8.4434;-.5063,-.1008,6.9304;.2407,-1.2345,8.6263;.7457,-1.9942,7.9988;-.1882,-1.7846,9.4845;1.2792,-.2368,9.1465;1.9971,-.7798,9.7874;.7787,.4986,9.8047;2.0495,.5014,8.0527;1.3904,1.1501,7.45;2.8363,1.1431,8.4854;2.5384,-.211,7.3637;-4.0534,-3.0488,5.9861;-4.3026,-3.0538,7.0857;-3.0822,-1.024,6.5951;-2.9814,.0325,6.3206;-5.3883,1.7658,7.7481;-5.4035,1.303,6.7458;-5.3075,2.8565,7.6034;-6.363,1.5616,8.2267;-4.23,1.2443,8.5976;-3.2815,1.4055,8.0575;-4.1553,1.8491,9.5185;-4.3471,-.2223,9.0167;-5.1669,-.3225,9.7561;-3.4357,-.5592,9.5391;-4.6978,-1.2373,7.9499;-4.6246,-2.4738,8.2389;-5.5171,-.9138,7.2728;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262352049081</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">0.011020413453 0.002056792486 0.033908241091 0.008421092927</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">-0.125210212 -0.008683846 0.000090524 0.000204973 0.000356946 0.000534907 0.000827945 0.001032404 0.001101419 0.001638938 0.002001982 0.002139109 0.003626795 0.004323010 0.004793705 0.005254975 0.006686309 0.006908545 0.007899355 0.009481261 0.009991043 0.011858367 0.012621914 0.014554795 0.016816028 0.019571125 0.021854032 0.024601513 0.026971687 0.029910688 0.031849297 0.033285146 0.039414906 0.041114673 0.043128604 0.045069423 0.045710701 0.047032970 0.047203299 0.048274079 0.052298652 0.052979552 0.053151448 0.054009385 0.055342532 0.056924963 0.057305982 0.057671793 0.061882202 0.066923574 0.068477485 0.070352506 0.072367125 0.075265174 0.076729157 0.077190306 0.078097283 0.080921643 0.082651434 0.085210519 0.094882413 0.097310722 0.102393470 0.107149784 0.109656309 0.110920976 0.112576433 0.113241576 0.114783921 0.118973553 0.128180704 0.132300944 0.135177040 0.136622294 0.140615687 0.144624811 0.148541232 0.152149949 0.163120249 0.165088648 0.169359580 0.173322355 0.180205390 0.183117967 0.195214770 0.203451415 0.206358902 0.216641254 0.222276014 0.234453688 0.239590537 0.276728362 0.299680279 0.317446396 0.340775641 0.375482323 0.399990608 0.424596853 0.475976486 0.525235044 0.537519103 0.601248113 0.609470861 0.628465967 0.644122645 0.706360488 0.757114434 0.761760965 0.769417337 0.770376718 0.773881171 0.777745953 0.785561495 0.797536348 0.798371482 0.802058768 0.810124426 0.826886076 0.834527394 0.838523093 0.839833980 0.846058544 0.860519745 0.879301189 0.882262527 0.898493994 0.904808202 0.907680854 0.911193747 0.924671565 0.927972380 0.933145474 1.051087424 1.074781629 1.296522266</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.69946012" y3="0.34268389" z3="1.80692895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.12381791" y3="0.59906315" z3="0.82077623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.74956774" y3="0.89463674" z3="1.91781068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.39909508" y3="0.72272463" z3="2.57069761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.47786571" y3="-1.16276032" z3="1.93370748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.88254248" y3="-1.51697735" z3="1.07228127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.45207453" y3="-1.68479549" z3="1.86871195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.76281568" y3="-1.59767961" z3="3.2148172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.76093283" y3="-1.14252059" z3="3.25329621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.61588221" y3="-2.68962301" z3="3.19904117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.51736015" y3="-1.2262202" z3="4.50248774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.55098523" y3="-1.63445724" z3="4.46497676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.57851639" y3="-0.1231388" z3="4.60337393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.82978202" y3="-1.79645221" z3="5.71050267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.94859586" y3="-1.62802885" z3="7.40024276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.4612389" y3="-2.41562398" z3="6.79549882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.3491925" y3="-2.1587899" z3="8.28439692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.89995375" y3="-0.60472086" z3="7.83284823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37678608" y3="0.18202834" z3="8.44795308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.50178913" y3="-0.0954556" z3="6.93572262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24243335" y3="-1.233934" z3="8.62957865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.74941284" y3="-1.99127704" z3="8.00067677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.18756291" y3="-1.7869867" z3="9.48527627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.27918936" y3="-0.23695485" z3="9.15480736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.99604542" y3="-0.78111821" z3="9.79571753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.77669756" y3="0.49627013" z3="9.81386893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.05126051" y3="0.50490373" z3="8.06472625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.39293414" y3="1.15457419" z3="7.46239902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.83646045" y3="1.14611511" z3="8.50088227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.54235589" y3="-0.20524395" z3="7.37491546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.0466459" y3="-3.04245368" z3="5.97804816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.29785418" y3="-3.04955923" z3="7.07682184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.07754033" y3="-1.01880293" z3="6.59198012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.97644263" y3="0.0391993" z3="6.32260392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.38819255" y3="1.76616656" z3="7.75602299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.40392756" y3="1.30668972" z3="6.75218716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.30811078" y3="2.8573524" z3="7.61511063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.36248909" y3="1.55973993" z3="8.23464729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.22908691" y3="1.24238064" z3="8.60293469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.28089785" y3="1.40586901" z3="8.06282226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.15409614" y3="1.8439939" z3="9.52593238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.34514236" y3="-0.22570664" z3="9.01681442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.1652525" y3="-0.32920573" z3="9.75551476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.43389435" y3="-0.56378704" z3="9.53863863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.69454973" y3="-1.2369748" z3="7.94598221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.62101814" y3="-2.4741972" z3="8.23105188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.51331535" y3="-0.91160806" z3="7.26931769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6995,.3427,1.8069;-5.1238,.5991,.8208;-3.7496,.8946,1.9178;-5.3991,.7227,2.5707;-4.4779,-1.1628,1.9337;-3.8825,-1.517,1.0723;-5.4521,-1.6848,1.8687;-3.7628,-1.5977,3.2148;-2.7609,-1.1425,3.2533;-3.6159,-2.6896,3.199;-4.5174,-1.2262,4.5025;-5.551,-1.6345,4.465;-4.5785,-.1231,4.6034;-3.8298,-1.7965,5.7105;-1.9486,-1.628,7.4002;-1.4612,-2.4156,6.7955;-2.3492,-2.1588,8.2844;-.9,-.6047,7.8328;-1.3768,.182,8.448;-.5018,-.0955,6.9357;.2424,-1.2339,8.6296;.7494,-1.9913,8.0007;-.1876,-1.787,9.4853;1.2792,-.237,9.1548;1.996,-.7811,9.7957;.7767,.4963,9.8139;2.0513,.5049,8.0647;1.3929,1.1546,7.4624;2.8365,1.1461,8.5009;2.5424,-.2052,7.3749;-4.0466,-3.0425,5.978;-4.2979,-3.0496,7.0768;-3.0775,-1.0188,6.592;-2.9764,.0392,6.3226;-5.3882,1.7662,7.756;-5.4039,1.3067,6.7522;-5.3081,2.8574,7.6151;-6.3625,1.5597,8.2346;-4.2291,1.2424,8.6029;-3.2809,1.4059,8.0628;-4.1541,1.844,9.5259;-4.3451,-.2257,9.0168;-5.1653,-.3292,9.7555;-3.4339,-.5638,9.5386;-4.6945,-1.237,7.946;-4.621,-2.4742,8.2311;-5.5133,-.9116,7.2693;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262443461650</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">0.009232182998 0.001584449556 0.033545285764 0.008422449602</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">-0.125212401 -0.004711677 0.000091132 0.000205302 0.000357064 0.000534963 0.000828056 0.001033865 0.001101978 0.001644860 0.002004882 0.002141002 0.003627470 0.004347482 0.004893967 0.005331925 0.006703123 0.006993266 0.007915573 0.009620895 0.009997173 0.011873060 0.012621720 0.014553718 0.016816285 0.019604997 0.021894185 0.024648319 0.026984493 0.029911898 0.031849309 0.033285038 0.039416688 0.041125672 0.043166897 0.045118063 0.045767633 0.047033167 0.047208613 0.048275266 0.052346355 0.052995745 0.053186256 0.054341644 0.056165116 0.056987739 0.057671395 0.059932798 0.062786423 0.066939729 0.069235071 0.070335296 0.072925576 0.075266202 0.076787581 0.077313759 0.078100583 0.080945048 0.082678800 0.086168333 0.094985906 0.097345876 0.102911805 0.107155125 0.109725907 0.110931255 0.112624353 0.113348222 0.115146104 0.119062248 0.128179595 0.132378844 0.135154257 0.136687722 0.140642800 0.144691503 0.148909194 0.152277397 0.163176485 0.165220607 0.169359182 0.173339820 0.180218685 0.183098181 0.195213063 0.203453439 0.206367875 0.216932187 0.222327897 0.234428253 0.240006798 0.276730516 0.299712730 0.317438702 0.342514896 0.375562873 0.399994126 0.424593978 0.477514458 0.525425614 0.538757827 0.601248834 0.609550844 0.629175011 0.652127192 0.714414292 0.757204613 0.766149059 0.770057732 0.771291980 0.773930178 0.778079565 0.785560543 0.797537907 0.798371898 0.802058822 0.810140738 0.826888830 0.834608339 0.838930026 0.840490278 0.846057722 0.860522200 0.879347766 0.882696531 0.898508026 0.904808778 0.907777257 0.911209192 0.924876181 0.928187080 0.933162860 1.051173345 1.074860094 1.296522198</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">27</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.70082689" y3="0.33709987" z3="1.79378355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.13505351" y3="0.58687393" z3="0.81006465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.7384389" y3="0.87889109" z3="1.88426539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.38544677" y3="0.73448454" z3="2.56650657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.49801196" y3="-1.17185191" z3="1.93163469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.91457582" y3="-1.53983379" z3="1.06753878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.47720574" y3="-1.68388838" z3="1.87926741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.77598087" y3="-1.59934067" z3="3.21184331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.75939835" y3="-1.1558524" z3="3.23107914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.63847464" y3="-2.6934699" z3="3.20033311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.51600275" y3="-1.21451031" z3="4.50213134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.53725389" y3="-1.62026775" z3="4.46251909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.57530591" y3="-0.11905808" z3="4.59643975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.82436568" y3="-1.78993831" z3="5.70628836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.94459181" y3="-1.62420143" z3="7.39679629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.45547921" y3="-2.40922701" z3="6.79004329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.34629758" y3="-2.15856862" z3="8.27823348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.89741217" y3="-0.60184392" z3="7.8354204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37588185" y3="0.18245124" z3="8.45239097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.49729008" y3="-0.08915206" z3="6.94109106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24351887" y3="-1.23334728" z3="8.63271921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.75236362" y3="-1.98843192" z3="8.00258258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.18814132" y3="-1.78943367" z3="9.48568641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.27879851" y3="-0.23775903" z3="9.16370914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.99437067" y3="-0.78384821" z3="9.804547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.77458331" y3="0.4931242" z3="9.82405464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.05333522" y3="0.50800999" z3="8.07789937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.39615444" y3="1.15921418" z3="7.4758366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.83706884" y3="1.14831801" z3="8.51809851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.5466937" y3="-0.19969062" z3="7.38714987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.03722768" y3="-3.03806314" z3="5.96959316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.29166983" y3="-3.04692896" z3="7.0690028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.07295055" y3="-1.0137375" z3="6.58889513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.97313761" y3="0.0445061" z3="6.32163462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.38756233" y3="1.76713413" z3="7.76368455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.40338349" y3="1.31134667" z3="6.75813601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.30821759" y3="2.85892333" z3="7.62681735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.36151799" y3="1.55830269" z3="8.24204942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.22785118" y3="1.24083445" z3="8.60816707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.27976466" y3="1.40738836" z3="8.06862965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.15324376" y3="1.83868885" z3="9.53378301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.34297392" y3="-0.22908532" z3="9.01601017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.1635126" y3="-0.33609568" z3="9.75375821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.43187056" y3="-0.56853698" z3="9.53716372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.69126275" y3="-1.23654094" z3="7.94122148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.61746564" y3="-2.47478899" z3="8.2221071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.50932337" y3="-0.90896155" z3="7.26474442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.7008,.3371,1.7938;-5.1351,.5869,.8101;-3.7384,.8789,1.8843;-5.3854,.7345,2.5665;-4.498,-1.1719,1.9316;-3.9146,-1.5398,1.0675;-5.4772,-1.6839,1.8793;-3.776,-1.5993,3.2118;-2.7594,-1.1559,3.2311;-3.6385,-2.6935,3.2003;-4.516,-1.2145,4.5021;-5.5373,-1.6203,4.4625;-4.5753,-.1191,4.5964;-3.8244,-1.7899,5.7063;-1.9446,-1.6242,7.3968;-1.4555,-2.4092,6.79;-2.3463,-2.1586,8.2782;-.8974,-.6018,7.8354;-1.3759,.1825,8.4524;-.4973,-.0892,6.9411;.2435,-1.2333,8.6327;.7524,-1.9884,8.0026;-.1881,-1.7894,9.4857;1.2788,-.2378,9.1637;1.9944,-.7838,9.8045;.7746,.4931,9.8241;2.0533,.508,8.0779;1.3962,1.1592,7.4758;2.8371,1.1483,8.5181;2.5467,-.1997,7.3871;-4.0372,-3.0381,5.9696;-4.2917,-3.0469,7.069;-3.073,-1.0137,6.5889;-2.9731,.0445,6.3216;-5.3876,1.7671,7.7637;-5.4034,1.3113,6.7581;-5.3082,2.8589,7.6268;-6.3615,1.5583,8.242;-4.2279,1.2408,8.6082;-3.2798,1.4074,8.0686;-4.1532,1.8387,9.5338;-4.343,-.2291,9.016;-5.1635,-.3361,9.7538;-3.4319,-.5685,9.5372;-4.6913,-1.2365,7.9412;-4.6175,-2.4748,8.2221;-5.5093,-.909,7.2647;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262511897020</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">0.005116422943 0.001014898574 0.028427034469 0.008421870694</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">-0.125212928 -0.002884461 0.000091531 0.000205188 0.000357163 0.000535213 0.000831894 0.001034943 0.001106416 0.001647551 0.002005884 0.002141494 0.003627600 0.004361053 0.004948311 0.005530548 0.006713553 0.007324045 0.007929496 0.009900579 0.010072370 0.011921391 0.012621665 0.014555187 0.016816723 0.019671423 0.021945244 0.024684502 0.026987643 0.029912185 0.031849430 0.033285285 0.039416934 0.041137716 0.043213827 0.045123356 0.045769568 0.047033314 0.047212040 0.048275482 0.052345557 0.052995685 0.053185407 0.054337077 0.056259873 0.056989140 0.057671600 0.060546098 0.063209675 0.066963102 0.069384549 0.070364495 0.073081718 0.075269348 0.076850223 0.077333379 0.078101605 0.081014601 0.082684706 0.086912017 0.095017621 0.097361088 0.103452998 0.107177526 0.109770417 0.110932710 0.112647422 0.113431341 0.115440844 0.119105264 0.128193322 0.132385986 0.135566159 0.136688980 0.140646679 0.144695057 0.148896545 0.152311148 0.163182094 0.165226106 0.169370633 0.173339919 0.180261146 0.183257705 0.195224772 0.203470307 0.206383191 0.217113126 0.222314132 0.234486854 0.240895931 0.276750021 0.299711539 0.317573572 0.344191455 0.376144862 0.400003809 0.424794492 0.477663001 0.525457917 0.539055837 0.601253028 0.609595925 0.629356530 0.654944494 0.717722766 0.757215464 0.767164206 0.770144199 0.772611640 0.774024612 0.778323777 0.785700521 0.797537627 0.798374138 0.802058901 0.810141292 0.826888903 0.834624938 0.838980097 0.840501579 0.846135695 0.860524755 0.879360876 0.882978691 0.898592359 0.904914207 0.907857409 0.911301439 0.925070709 0.928574674 0.933254491 1.051346693 1.074906120 1.296520924</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">28</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.7024719" y3="0.32859711" z3="1.78169548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.13656175" y3="0.58150494" z3="0.8005581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.74141868" y3="0.86129541" z3="1.87016872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.38079273" y3="0.73297656" z3="2.55032245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.51215204" y3="-1.17996467" z3="1.92628881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.93876237" y3="-1.55650288" z3="1.06232007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.49639557" y3="-1.68181061" z3="1.88362852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.78485618" y3="-1.60907224" z3="3.20260031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.76719817" y3="-1.17641522" z3="3.21389767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.66602433" y3="-2.70970851" z3="3.2007886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.50976601" y3="-1.20453141" z3="4.49803229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.55025549" y3="-1.59184071" z3="4.47720303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55151591" y3="-0.10563592" z3="4.58947758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.8176587" y3="-1.78215589" z3="5.70021694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.93958874" y3="-1.62050927" z3="7.39318855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.44854519" y3="-2.40231895" z3="6.78387277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.34214491" y3="-2.15912836" z3="8.27165294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.89467012" y3="-0.59860793" z3="7.83778918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37530087" y3="0.18280167" z3="8.45680391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.49340356" y3="-0.08211118" z3="6.9462868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.244962" y3="-1.23241748" z3="8.63487268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.75546456" y3="-1.98462095" z3="8.00269808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.18830552" y3="-1.79227621" z3="9.48454398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.27850778" y3="-0.23855716" z3="9.17234674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.99300505" y3="-0.78707022" z3="9.81219221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.77254108" y3="0.4890965" z3="9.83486638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.05480751" y3="0.51238145" z3="8.09149994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.39850659" y3="1.16568563" z3="7.49093593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.83716471" y3="1.15131788" z3="8.53613986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55004274" y3="-0.19198851" z3="7.39879961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.03100551" y3="-3.03069085" z3="5.95975868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.28674396" y3="-3.04391674" z3="7.05910465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.06751491" y3="-1.008261" z3="6.5863041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.96868991" y3="0.05124356" z3="6.32277196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.38668019" y3="1.76792564" z3="7.77112623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.40292337" y3="1.31607563" z3="6.76385393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.3078741" y3="2.86025979" z3="7.6384627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.36022472" y3="1.55685538" z3="8.24922985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.22633923" y3="1.23879239" z3="8.61295979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.27863154" y3="1.40803757" z3="8.07382048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.15163882" y3="1.83283919" z3="9.5408714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.34050157" y3="-0.23269661" z3="9.01494839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.16137783" y3="-0.34326767" z3="9.75176031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.42943669" y3="-0.57352024" z3="9.53527969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.68707766" y3="-1.2363678" z3="7.93614016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.61343668" y3="-2.47549005" z3="8.21335631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.5046006" y3="-0.90689371" z3="7.25991507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.7025,.3286,1.7817;-5.1366,.5815,.8006;-3.7414,.8613,1.8702;-5.3808,.733,2.5503;-4.5122,-1.18,1.9263;-3.9388,-1.5565,1.0623;-5.4964,-1.6818,1.8836;-3.7849,-1.6091,3.2026;-2.7672,-1.1764,3.2139;-3.666,-2.7097,3.2008;-4.5098,-1.2045,4.498;-5.5503,-1.5918,4.4772;-4.5515,-.1056,4.5895;-3.8177,-1.7822,5.7002;-1.9396,-1.6205,7.3932;-1.4485,-2.4023,6.7839;-2.3421,-2.1591,8.2717;-.8947,-.5986,7.8378;-1.3753,.1828,8.4568;-.4934,-.0821,6.9463;.245,-1.2324,8.6349;.7555,-1.9846,8.0027;-.1883,-1.7923,9.4845;1.2785,-.2386,9.1723;1.993,-.7871,9.8122;.7725,.4891,9.8349;2.0548,.5124,8.0915;1.3985,1.1657,7.4909;2.8372,1.1513,8.5361;2.55,-.192,7.3988;-4.031,-3.0307,5.9598;-4.2867,-3.0439,7.0591;-3.0675,-1.0083,6.5863;-2.9687,.0512,6.3228;-5.3867,1.7679,7.7711;-5.4029,1.3161,6.7639;-5.3079,2.8603,7.6385;-6.3602,1.5569,8.2492;-4.2263,1.2388,8.613;-3.2786,1.408,8.0738;-4.1516,1.8328,9.5409;-4.3405,-.2327,9.0149;-5.1614,-.3433,9.7518;-3.4294,-.5735,9.5353;-4.6871,-1.2364,7.9361;-4.6134,-2.4755,8.2134;-5.5046,-.9069,7.2599;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262527799532</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">0.004269662182 0.001032711243 0.032657654363 0.008421106833</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">-0.125211841 -0.002849978 0.000092483 0.000206545 0.000357409 0.000535127 0.000831952 0.001036966 0.001109248 0.001654133 0.002009794 0.002141908 0.003627655 0.004363053 0.004954552 0.005622962 0.006715112 0.007604165 0.007948284 0.009978522 0.010601030 0.012029223 0.012639108 0.014556979 0.016817108 0.019781085 0.022034477 0.024742557 0.027009936 0.029912444 0.031849595 0.033285263 0.039416888 0.041147101 0.043252841 0.045121686 0.045771366 0.047033289 0.047214110 0.048276204 0.052346579 0.052996324 0.053187765 0.054350260 0.056277602 0.056988248 0.057674012 0.060711069 0.063237144 0.066995034 0.069376086 0.070617187 0.073091289 0.075271780 0.076863824 0.077334840 0.078101466 0.081081916 0.082684189 0.087259854 0.095016949 0.097365136 0.103744148 0.107211906 0.109790991 0.110932220 0.112654256 0.113465139 0.115530559 0.119115302 0.128233900 0.132387816 0.136165850 0.136696927 0.140646387 0.144696164 0.149155427 0.152628248 0.163183959 0.165246447 0.169419332 0.173340427 0.180462377 0.183862572 0.195279853 0.203521743 0.206399746 0.217399458 0.222323294 0.234474996 0.241603598 0.276761441 0.299711571 0.317663722 0.345653783 0.376866280 0.400025409 0.425260775 0.477667814 0.525483353 0.539231422 0.601259951 0.609595958 0.629413167 0.656027504 0.718775163 0.757221500 0.767446694 0.770157977 0.773122170 0.774150141 0.778428954 0.785791816 0.797537404 0.798376618 0.802059094 0.810143833 0.826889890 0.834622929 0.839283386 0.841714237 0.846405052 0.860527423 0.879441755 0.884271851 0.898723217 0.905068783 0.907872769 0.911412966 0.925187711 0.928793466 0.933274867 1.051642025 1.074971889 1.296521674</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">29</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.70470619" y3="0.3226078" z3="1.77092421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.15012566" y3="0.57066803" z3="0.79144018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.72920244" y3="0.84413384" z3="1.83942092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.36793573" y3="0.74421414" z3="2.54952729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.53108314" y3="-1.18741119" z3="1.92502487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.97142002" y3="-1.5819786" z3="1.05446989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.52337768" y3="-1.678148" z3="1.89695567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.7974762" y3="-1.61520784" z3="3.19848738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.77541998" y3="-1.19157455" z3="3.19839725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.68084744" y3="-2.70984272" z3="3.19946266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.50893798" y3="-1.19861045" z3="4.49469335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.54073054" y3="-1.58057752" z3="4.47615899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.53724483" y3="-0.0975819" z3="4.57629838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.81360872" y3="-1.77571587" z3="5.69523075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.93550184" y3="-1.61676684" z3="7.38861738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.44194728" y3="-2.39478592" z3="6.77644433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.33832031" y3="-2.16028446" z3="8.26395193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.89266405" y3="-0.59543188" z3="7.84016283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37545132" y3="0.18258252" z3="8.46173796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.48973188" y3="-0.0743561" z3="6.95193997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24587866" y3="-1.23175791" z3="8.63703501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.75852805" y3="-1.98065518" z3="8.00262328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.18883286" y3="-1.79583951" z3="9.48315519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.27754223" y3="-0.23975081" z3="9.18161918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.99064887" y3="-0.7909358" z3="9.82094505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.76949222" y3="0.48471336" z3="9.8461757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.05658835" y3="0.51641002" z3="8.10619257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.40172698" y3="1.17249124" z3="7.50681846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.83768756" y3="1.15338202" z3="8.55590184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55393683" y3="-0.18464368" z3="7.41150647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.0244985" y3="-3.02528747" z3="5.95214724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.28175762" y3="-3.04047691" z3="7.05120613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.06344402" y3="-1.0030941" z3="6.58242522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.96494022" y3="0.05729878" z3="6.32230313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.38514211" y3="1.76865822" z3="7.77743937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.40106364" y3="1.32059527" z3="6.76841353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.30701647" y3="2.86154762" z3="7.64893697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.35861741" y3="1.55514796" z3="8.25474319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.22441817" y3="1.23725451" z3="8.61729947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.27678065" y3="1.40900025" z3="8.07880558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.15007065" y3="1.82800488" z3="9.54735201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.33773021" y3="-0.2355795" z3="9.01422378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15857786" y3="-0.34907641" z3="9.75055989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.42656045" y3="-0.57776043" z3="9.53347323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.68391388" y3="-1.23577239" z3="7.93234815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.60943697" y3="-2.47575466" z3="8.20580448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.50097886" y3="-0.9047146" z3="7.25655152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.7047,.3226,1.7709;-5.1501,.5707,.7914;-3.7292,.8441,1.8394;-5.3679,.7442,2.5495;-4.5311,-1.1874,1.925;-3.9714,-1.582,1.0545;-5.5234,-1.6781,1.897;-3.7975,-1.6152,3.1985;-2.7754,-1.1916,3.1984;-3.6808,-2.7098,3.1995;-4.5089,-1.1986,4.4947;-5.5407,-1.5806,4.4762;-4.5372,-.0976,4.5763;-3.8136,-1.7757,5.6952;-1.9355,-1.6168,7.3886;-1.4419,-2.3948,6.7764;-2.3383,-2.1603,8.264;-.8927,-.5954,7.8402;-1.3755,.1826,8.4617;-.4897,-.0744,6.9519;.2459,-1.2318,8.637;.7585,-1.9807,8.0026;-.1888,-1.7958,9.4832;1.2775,-.2398,9.1816;1.9906,-.7909,9.8209;.7695,.4847,9.8462;2.0566,.5164,8.1062;1.4017,1.1725,7.5068;2.8377,1.1534,8.5559;2.5539,-.1846,7.4115;-4.0245,-3.0253,5.9521;-4.2818,-3.0405,7.0512;-3.0634,-1.0031,6.5824;-2.9649,.0573,6.3223;-5.3851,1.7687,7.7774;-5.4011,1.3206,6.7684;-5.307,2.8615,7.6489;-6.3586,1.5551,8.2547;-4.2244,1.2373,8.6173;-3.2768,1.409,8.0788;-4.1501,1.828,9.5474;-4.3377,-.2356,9.0142;-5.1586,-.3491,9.7506;-3.4266,-.5778,9.5335;-4.6839,-1.2358,7.9323;-4.6094,-2.4758,8.2058;-5.501,-.9047,7.2566;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262542370829</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">0.006717818283 0.001070343843 0.029126149775 0.008420397238</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">-0.125212105 -0.002805452 0.000095279 0.000207106 0.000358205 0.000535186 0.000831968 0.001038052 0.001109504 0.001653739 0.002017318 0.002145465 0.003628344 0.004363367 0.004955663 0.005634081 0.006715036 0.007631514 0.007947678 0.009985272 0.010953221 0.012177215 0.012681904 0.014562088 0.016819030 0.019907973 0.022143536 0.024827577 0.027059289 0.029912717 0.031849583 0.033285198 0.039417245 0.041150978 0.043288608 0.045121425 0.045787000 0.047036323 0.047219437 0.048281490 0.052350361 0.052997425 0.053193604 0.054355035 0.056275900 0.056992802 0.057677168 0.060766734 0.063234282 0.067011522 0.069452949 0.071077676 0.073089179 0.075272242 0.076859562 0.077397077 0.078102946 0.081160964 0.082687642 0.087545230 0.095020748 0.097370922 0.103834303 0.107248384 0.109790682 0.110933586 0.112656200 0.113502313 0.115553452 0.119116038 0.128278976 0.132397481 0.136559516 0.136839993 0.140647961 0.144717440 0.149780986 0.153629769 0.163200571 0.165331116 0.169535615 0.173343175 0.180576260 0.184459436 0.195388601 0.203572494 0.206402933 0.217539223 0.222312630 0.234523603 0.242455209 0.276794424 0.299717562 0.317864152 0.346785110 0.377647282 0.400040223 0.425697886 0.477672485 0.525508898 0.539356222 0.601265197 0.609595499 0.629442528 0.656469445 0.718905125 0.757222531 0.767533502 0.770159407 0.773249652 0.774218846 0.778441607 0.785876059 0.797537923 0.798377195 0.802059098 0.810236068 0.826890425 0.834658580 0.839371748 0.843490290 0.846885746 0.860527448 0.879509485 0.887573853 0.898909847 0.905335644 0.907873576 0.911561475 0.925234719 0.928928654 0.933292401 1.051916887 1.075023794 1.296523688</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">30</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.70649447" y3="0.31595322" z3="1.75800317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.15758112" y3="0.56225291" z3="0.7815937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.73047606" y3="0.82894544" z3="1.8164968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.35838565" y3="0.74684673" z3="2.53748441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.54853271" y3="-1.19548839" z3="1.92042076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.99812008" y3="-1.59493701" z3="1.05341551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.54403991" y3="-1.67590539" z3="1.90165237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.80818366" y3="-1.6222885" z3="3.18997214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.78035422" y3="-1.21024111" z3="3.17730265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.70997359" y3="-2.72426672" z3="3.20006318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.50181723" y3="-1.18841387" z3="4.49172751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.55082411" y3="-1.55300527" z3="4.49032523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.52197804" y3="-0.09165658" z3="4.57302616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.80547456" y3="-1.77014954" z3="5.68998099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.9301443" y3="-1.61371755" z3="7.38508189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.43400252" y3="-2.38777336" z3="6.77001013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.33385911" y3="-2.1622237" z3="8.25687961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.89032245" y3="-0.59268945" z3="7.84341741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37571665" y3="0.18132974" z3="8.46794282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.48684722" y3="-0.06654984" z3="6.95854673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24747086" y3="-1.23141071" z3="8.63914447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.76235951" y3="-1.97626746" z3="8.0018057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.18830376" y3="-1.80058227" z3="9.4812802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.2764899" y3="-0.24090752" z3="9.19112187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.98865496" y3="-0.79437331" z3="9.82928037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.76597473" y3="0.479586" z3="9.85806203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.05704597" y3="0.52145028" z3="8.12142087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.40294306" y3="1.18000326" z3="7.52421327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.83656402" y3="1.15671444" z3="8.57614374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55640896" y3="-0.17555772" z3="7.42416329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.0163415" y3="-3.02029309" z3="5.94377754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.27633324" y3="-3.03754846" z3="7.04328679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.05764602" y3="-0.99872788" z3="6.57981863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.96006789" y3="0.06187442" z3="6.32151991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.38281485" y3="1.76910807" z3="7.78242601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.39815346" y3="1.32451479" z3="6.77191718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.30560815" y3="2.86246754" z3="7.65770543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.35613617" y3="1.55323494" z3="8.2588901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.2217964" y3="1.23578441" z3="8.62066388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.27421737" y3="1.41002813" z3="8.08285454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.14800709" y3="1.82352822" z3="9.55267923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.33421691" y3="-0.23846077" z3="9.01277439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15526575" y3="-0.35482008" z3="9.7484933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.42304212" y3="-0.58161657" z3="9.53135568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.67916025" y3="-1.23557584" z3="7.9274284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.60524091" y3="-2.47623172" z3="8.19769071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.49591651" y3="-0.90260557" z3="7.25209112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.7065,.316,1.758;-5.1576,.5623,.7816;-3.7305,.8289,1.8165;-5.3584,.7468,2.5375;-4.5485,-1.1955,1.9204;-3.9981,-1.5949,1.0534;-5.544,-1.6759,1.9017;-3.8082,-1.6223,3.19;-2.7804,-1.2102,3.1773;-3.71,-2.7243,3.2001;-4.5018,-1.1884,4.4917;-5.5508,-1.553,4.4903;-4.522,-.0917,4.573;-3.8055,-1.7701,5.69;-1.9301,-1.6137,7.3851;-1.434,-2.3878,6.77;-2.3339,-2.1622,8.2569;-.8903,-.5927,7.8434;-1.3757,.1813,8.4679;-.4868,-.0665,6.9585;.2475,-1.2314,8.6391;.7624,-1.9763,8.0018;-.1883,-1.8006,9.4813;1.2765,-.2409,9.1911;1.9887,-.7944,9.8293;.766,.4796,9.8581;2.057,.5215,8.1214;1.4029,1.18,7.5242;2.8366,1.1567,8.5761;2.5564,-.1756,7.4242;-4.0163,-3.0203,5.9438;-4.2763,-3.0375,7.0433;-3.0576,-.9987,6.5798;-2.9601,.0619,6.3215;-5.3828,1.7691,7.7824;-5.3982,1.3245,6.7719;-5.3056,2.8625,7.6577;-6.3561,1.5532,8.2589;-4.2218,1.2358,8.6207;-3.2742,1.41,8.0829;-4.148,1.8235,9.5527;-4.3342,-.2385,9.0128;-5.1553,-.3548,9.7485;-3.423,-.5816,9.5314;-4.6792,-1.2356,7.9274;-4.6052,-2.4762,8.1977;-5.4959,-.9026,7.2521;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262558511207</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">0.007523305415 0.001133554171 0.030553987119 0.008422632187</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">-0.125214227 -0.003145065 0.000095995 0.000206976 0.000358192 0.000535298 0.000832383 0.001038704 0.001109885 0.001653468 0.002017127 0.002145182 0.003629065 0.004363247 0.004960937 0.005640442 0.006715734 0.007687388 0.007968797 0.009992576 0.010944196 0.012176041 0.012691423 0.014561707 0.016819293 0.019981064 0.022215190 0.024892051 0.027092949 0.029912834 0.031849600 0.033285156 0.039417679 0.041154012 0.043327820 0.045122580 0.045814771 0.047045487 0.047261652 0.048291127 0.052351394 0.052999938 0.053200114 0.054354318 0.056297982 0.057012179 0.057685207 0.060796038 0.063248745 0.067027098 0.069507815 0.071845462 0.073086956 0.075271722 0.076915495 0.077557561 0.078109666 0.081220933 0.082698912 0.087821183 0.095029318 0.097383117 0.103857273 0.107280080 0.109789660 0.110947528 0.112658256 0.113547183 0.115557911 0.119116088 0.128310314 0.132403205 0.136622754 0.137176550 0.140647796 0.144742106 0.150291281 0.155478558 0.163215130 0.165470471 0.170026170 0.173342660 0.180614145 0.184803870 0.195611463 0.203601059 0.206402127 0.217743991 0.222404197 0.234473505 0.242814421 0.276832180 0.299726756 0.317916338 0.347197809 0.377948810 0.400050937 0.425798033 0.477800663 0.525559537 0.539608848 0.601346576 0.609615250 0.629453928 0.656652968 0.718929141 0.757229307 0.767649347 0.770159688 0.773391719 0.774327878 0.778458072 0.786020081 0.797538593 0.798377379 0.802059106 0.810279183 0.826890553 0.834691076 0.839394544 0.844740101 0.847949380 0.860531051 0.879556973 0.891758102 0.899287405 0.905703851 0.907896306 0.911723311 0.925239098 0.928925756 0.933421723 1.052321510 1.075069313 1.296547463</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">31</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.71192087" y3="0.30814484" z3="1.74828573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.16145194" y3="0.55660062" z3="0.77337972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.72889791" y3="0.80952283" z3="1.79981682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.35655997" y3="0.75072461" z3="2.5258349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.56555574" y3="-1.20182537" z3="1.92005755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.02867407" y3="-1.61925733" z3="1.04532548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.56620647" y3="-1.67227803" z3="1.91238988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.82142919" y3="-1.63031653" z3="3.18686376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.79002127" y3="-1.23000757" z3="3.16421611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.73260633" y3="-2.72977041" z3="3.20148236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.50317368" y3="-1.17868938" z3="4.48989751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.5429648" y3="-1.53468639" z3="4.48932436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.49771873" y3="-0.07171556" z3="4.55925101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.80313235" y3="-1.76210976" z3="5.68493086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.92569782" y3="-1.61116714" z3="7.38067099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.42703057" y3="-2.38123563" z3="6.7626481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.32966615" y3="-2.16466936" z3="8.24913697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.88812309" y3="-0.59079477" z3="7.84634797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37568854" y3="0.17918189" z3="8.47412118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.4836285" y3="-0.05924627" z3="6.96507681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.24936646" y3="-1.23173107" z3="8.64102271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.76714171" y3="-1.97210523" z3="8.00073975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.18699794" y3="-1.80628726" z3="9.47919517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.27544233" y3="-0.24234529" z3="9.20061152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.98720818" y3="-0.7980384" z3="9.83732539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.7623038" y3="0.47364515" z3="9.8703883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.05701134" y3="0.52721659" z3="8.1367867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.40310352" y3="1.18818417" z3="7.54199239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.83469287" y3="1.16106303" z3="8.59662734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55876641" y3="-0.16512077" z3="7.43655673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.01137179" y3="-3.01389384" z3="5.93461897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.27100009" y3="-3.03528481" z3="7.03410859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.05328514" y3="-0.9940003" z3="6.57669473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.95557825" y3="0.06818484" z3="6.3228831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.37983829" y3="1.76911063" z3="7.78667095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.39468161" y3="1.32774834" z3="6.77473689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.30334652" y3="2.86290629" z3="7.66540848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.35314589" y3="1.55105458" z3="8.26215082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.21870071" y3="1.23395196" z3="8.62359487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.27117387" y3="1.41006663" z3="8.08638563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.14521514" y3="1.81915839" z3="9.55717202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.33053975" y3="-0.24134886" z3="9.0117018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15180194" y3="-0.36014184" z3="9.74675478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.41938585" y3="-0.58563273" z3="9.52956929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.67483371" y3="-1.23540228" z3="7.92359761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.60014925" y3="-2.47708694" z3="8.19017268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.49132692" y3="-0.90093901" z3="7.24882655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.7119,.3081,1.7483;-5.1615,.5566,.7734;-3.7289,.8095,1.7998;-5.3566,.7507,2.5258;-4.5656,-1.2018,1.9201;-4.0287,-1.6193,1.0453;-5.5662,-1.6723,1.9124;-3.8214,-1.6303,3.1869;-2.79,-1.23,3.1642;-3.7326,-2.7298,3.2015;-4.5032,-1.1787,4.4899;-5.543,-1.5347,4.4893;-4.4977,-.0717,4.5593;-3.8031,-1.7621,5.6849;-1.9257,-1.6112,7.3807;-1.427,-2.3812,6.7626;-2.3297,-2.1647,8.2491;-.8881,-.5908,7.8463;-1.3757,.1792,8.4741;-.4836,-.0592,6.9651;.2494,-1.2317,8.641;.7671,-1.9721,8.0007;-.187,-1.8063,9.4792;1.2754,-.2423,9.2006;1.9872,-.798,9.8373;.7623,.4736,9.8704;2.057,.5272,8.1368;1.4031,1.1882,7.542;2.8347,1.1611,8.5966;2.5588,-.1651,7.4366;-4.0114,-3.0139,5.9346;-4.271,-3.0353,7.0341;-3.0533,-.994,6.5767;-2.9556,.0682,6.3229;-5.3798,1.7691,7.7867;-5.3947,1.3277,6.7747;-5.3033,2.8629,7.6654;-6.3531,1.5511,8.2622;-4.2187,1.234,8.6236;-3.2712,1.4101,8.0864;-4.1452,1.8192,9.5572;-4.3305,-.2413,9.0117;-5.1518,-.3601,9.7468;-3.4194,-.5856,9.5296;-4.6748,-1.2354,7.9236;-4.6001,-2.4771,8.1902;-5.4913,-.9009,7.2488;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262536945798</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">0.006996888040 0.001554739043 0.030835628836 0.008421673057</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">-0.125216001 -0.006301507 0.000096991 0.000216615 0.000358567 0.000535579 0.000834329 0.001038832 0.001110427 0.001653426 0.002017021 0.002145300 0.003630706 0.004366990 0.004978024 0.005726571 0.006715234 0.007865001 0.008298852 0.010004514 0.011272879 0.012387261 0.012729133 0.014589203 0.016821609 0.019985229 0.022220253 0.024887261 0.027088334 0.029913052 0.031849590 0.033285321 0.039418181 0.041156129 0.043348560 0.045141658 0.045872088 0.047056162 0.047373346 0.048306639 0.052351508 0.053004434 0.053214596 0.054352807 0.056408966 0.057071762 0.057710119 0.060826070 0.063261788 0.067034873 0.069508314 0.072408554 0.073190391 0.075277311 0.077136451 0.077996714 0.078229796 0.081245467 0.082724168 0.088142944 0.095039581 0.097405860 0.103878380 0.107314337 0.109793584 0.110998640 0.112663012 0.113643910 0.115565535 0.119117216 0.128334955 0.132406856 0.136654046 0.137883522 0.140647873 0.144769394 0.150664171 0.158709762 0.163225808 0.165672577 0.172616038 0.173435964 0.180612585 0.184765086 0.196080580 0.203596811 0.206477612 0.217785358 0.222638378 0.234429564 0.242980666 0.277005499 0.299771231 0.317995434 0.347183932 0.377964412 0.400051851 0.425854813 0.478569386 0.525645148 0.540016629 0.601400383 0.609624329 0.629476335 0.656873422 0.719178814 0.757235436 0.767844001 0.770161499 0.773595347 0.774658374 0.778525885 0.786771140 0.797539201 0.798377451 0.802059288 0.810287613 0.826890534 0.834823238 0.839398569 0.845241537 0.848970089 0.860550703 0.879580955 0.896169628 0.900708884 0.906575236 0.907970247 0.912021894 0.925246337 0.929064408 0.934479558 1.052918013 1.075089911 1.296622689</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">32</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.71195071" y3="0.30284554" z3="1.73671254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.17748228" y3="0.5457653" z3="0.76406983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.71838813" y3="0.79278065" z3="1.76926837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.33934256" y3="0.76299714" z3="2.52602241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.58460968" y3="-1.21039565" z3="1.91493465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.0595097" y3="-1.63469281" z3="1.04215366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.59462319" y3="-1.6695654" z3="1.92508114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.8295804" y3="-1.63318458" z3="3.17777129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.79732822" y3="-1.24023624" z3="3.14530052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.74894285" y3="-2.73322358" z3="3.20140082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.49091702" y3="-1.17268384" z3="4.48312553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.55112651" y3="-1.51397052" z3="4.50337192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.49465057" y3="-0.08135935" z3="4.55442651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.79431932" y3="-1.75693243" z3="5.67939274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.92086698" y3="-1.6086505" z3="7.37737453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.42013624" y3="-2.37507559" z3="6.75652076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.32603495" y3="-2.16675868" z3="8.24237342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.88567238" y3="-0.58911363" z3="7.84933563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37541015" y3="0.1773088" z3="8.47968186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.48055826" y3="-0.05304692" z3="6.97119148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25122785" y3="-1.23216573" z3="8.64307241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.77174406" y3="-1.96826336" z3="8.00010334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.185965" y3="-1.81190124" z3="9.47730212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.27415121" y3="-0.24379715" z3="9.21009051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.98551671" y3="-0.80149732" z3="9.84559322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.75799927" y3="0.46769879" z3="9.88241629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.05671399" y3="0.53283597" z3="8.15202521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.40294271" y3="1.19591558" z3="7.5592865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.83231122" y3="1.16552357" z3="8.61699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.56130018" y3="-0.15484723" z3="7.44916539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.00694181" y3="-3.00746819" z3="5.92730431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.26762494" y3="-3.03101451" z3="7.02680389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.04788577" y3="-0.98968037" z3="6.57413504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.950333" y3="0.07251345" z3="6.32225884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.37677527" y3="1.76913633" z3="7.78968467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.39052748" y3="1.33058945" z3="6.77648432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.30099585" y3="2.86332601" z3="7.6715164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.35023063" y3="1.54905854" z3="8.2639925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.2157495" y3="1.23263427" z3="8.62591383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.26808181" y3="1.41024114" z3="8.08944811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.14282648" y3="1.81571749" z3="9.5608874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.32730915" y3="-0.24358037" z3="9.01046625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.1489313" y3="-0.36440612" z3="9.74481773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.41643087" y3="-0.58902798" z3="9.5280458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.67039484" y3="-1.23486231" z3="7.9194522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.59605985" y3="-2.47698686" z3="8.18334426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.48687758" y3="-0.89916226" z3="7.24524169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.712,.3028,1.7367;-5.1775,.5458,.7641;-3.7184,.7928,1.7693;-5.3393,.763,2.526;-4.5846,-1.2104,1.9149;-4.0595,-1.6347,1.0422;-5.5946,-1.6696,1.9251;-3.8296,-1.6332,3.1778;-2.7973,-1.2402,3.1453;-3.7489,-2.7332,3.2014;-4.4909,-1.1727,4.4831;-5.5511,-1.514,4.5034;-4.4947,-.0814,4.5544;-3.7943,-1.7569,5.6794;-1.9209,-1.6087,7.3774;-1.4201,-2.3751,6.7565;-2.326,-2.1668,8.2424;-.8857,-.5891,7.8493;-1.3754,.1773,8.4797;-.4806,-.053,6.9712;.2512,-1.2322,8.6431;.7717,-1.9683,8.0001;-.186,-1.8119,9.4773;1.2742,-.2438,9.2101;1.9855,-.8015,9.8456;.758,.4677,9.8824;2.0567,.5328,8.152;1.4029,1.1959,7.5593;2.8323,1.1655,8.617;2.5613,-.1548,7.4492;-4.0069,-3.0075,5.9273;-4.2676,-3.031,7.0268;-3.0479,-.9897,6.5741;-2.9503,.0725,6.3223;-5.3768,1.7691,7.7897;-5.3905,1.3306,6.7765;-5.301,2.8633,7.6715;-6.3502,1.5491,8.264;-4.2157,1.2326,8.6259;-3.2681,1.4102,8.0894;-4.1428,1.8157,9.5609;-4.3273,-.2436,9.0105;-5.1489,-.3644,9.7448;-3.4164,-.589,9.528;-4.6704,-1.2349,7.9195;-4.5961,-2.477,8.1833;-5.4869,-.8992,7.2452;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262465190727</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">0.013553367450 0.002218383675 0.029504768754 0.008421816119</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">-0.125218238 -0.009374248 0.000099928 0.000217796 0.000358613 0.000535621 0.000835300 0.001039190 0.001111800 0.001653909 0.002017776 0.002146454 0.003632532 0.004369056 0.004985830 0.005780175 0.006716499 0.007862312 0.008353036 0.010003681 0.011603200 0.012610307 0.013753835 0.014921368 0.016862380 0.020008601 0.022230446 0.024940274 0.027123533 0.029914135 0.031849818 0.033285613 0.039418090 0.041155975 0.043346229 0.045241054 0.045992355 0.047061871 0.047450041 0.048309457 0.052350894 0.053009332 0.053230876 0.054367726 0.056528257 0.057153258 0.057754915 0.060879505 0.063258360 0.067040303 0.069536241 0.072476673 0.073537781 0.075291309 0.077330969 0.078080927 0.079267692 0.081241735 0.082756214 0.088372016 0.095044238 0.097436848 0.103936812 0.107361170 0.109791456 0.111025802 0.112665239 0.113731796 0.115575451 0.119125416 0.128357751 0.132410483 0.136668385 0.139780360 0.140669243 0.144777313 0.150823714 0.160592850 0.163225874 0.165773010 0.173290896 0.179860016 0.181652432 0.185620456 0.197441177 0.203687448 0.206951864 0.217815245 0.223769306 0.234457455 0.242956160 0.277411202 0.299904426 0.318034145 0.347601745 0.378059706 0.400053432 0.426594569 0.480637805 0.525761926 0.540680917 0.601409825 0.609623436 0.629550327 0.657450221 0.719454038 0.757247124 0.768123146 0.770164756 0.773744818 0.775461372 0.778727625 0.789812614 0.797542362 0.798378663 0.802061885 0.810550381 0.826890531 0.835000530 0.839399686 0.845556152 0.850606959 0.860568111 0.879598325 0.897702423 0.903190145 0.907681141 0.909165107 0.912786753 0.925301418 0.929507725 0.941634723 1.054546969 1.075108157 1.296841504</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">33</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.7166719" y3="0.29766927" z3="1.72601489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.18588676" y3="0.53822086" z3="0.75657491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.72486485" y3="0.78086549" z3="1.74851637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.3332207" y3="0.76032809" z3="2.51238696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.6023174" y3="-1.21403575" z3="1.91632025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.08624539" y3="-1.64968483" z3="1.04274543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.60851083" y3="-1.66346532" z3="1.92668034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.84613797" y3="-1.64295118" z3="3.17512049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.80428078" y3="-1.2624534" z3="3.12594388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.77844762" y3="-2.74480997" z3="3.20214436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.49751816" y3="-1.16455969" z3="4.48583668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.54460017" y3="-1.4982115" z3="4.50542812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.46730662" y3="-0.05516897" z3="4.54512199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.79089111" y3="-1.75183213" z3="5.67590479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.91613185" y3="-1.60648257" z3="7.37376664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.41285359" y3="-2.36958479" z3="6.75090403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.32195075" y3="-2.16849507" z3="8.23580873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.88305379" y3="-0.5875768" z3="7.85205172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.3745082" y3="0.17547927" z3="8.48507765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.47715292" y3="-0.04704975" z3="6.97700849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25341465" y3="-1.23279832" z3="8.64470769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.77679941" y3="-1.96427577" z3="7.9988052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.18442185" y3="-1.81804884" z3="9.47473148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.27304379" y3="-0.24551647" z3="9.21959541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.98427538" y3="-0.80526666" z3="9.85334996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.75390195" y3="0.46092955" z3="9.89489987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.05608105" y3="0.53897887" z3="8.16774977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.40205883" y3="1.20399832" z3="7.57761489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.82929661" y3="1.17067583" z3="8.63800639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.56361063" y3="-0.14347078" z3="7.46195869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.99762755" y3="-3.00499228" z3="5.92069432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.26205569" y3="-3.02890232" z3="7.02030537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.04246456" y3="-0.98637917" z3="6.57052627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.94504676" y3="0.07641242" z3="6.32094299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.37328302" y3="1.76940937" z3="7.79294013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.38623806" y3="1.33363928" z3="6.77858373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.29822108" y3="2.86395405" z3="7.67777004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.34684225" y3="1.54734231" z3="8.26605163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.21241967" y3="1.23122582" z3="8.62829067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.26457214" y3="1.41046084" z3="8.09262452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.14009099" y3="1.81204287" z3="9.56477156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.32391209" y3="-0.24600818" z3="9.00912679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.1460177" y3="-0.36869878" z3="9.74260199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.41340609" y3="-0.5927231" z3="9.52645582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.66670049" y3="-1.23447656" z3="7.91567777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.59202544" y3="-2.47726222" z3="8.17620775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.48206955" y3="-0.89711408" z3="7.24100443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.7167,.2977,1.726;-5.1859,.5382,.7566;-3.7249,.7809,1.7485;-5.3332,.7603,2.5124;-4.6023,-1.214,1.9163;-4.0862,-1.6497,1.0427;-5.6085,-1.6635,1.9267;-3.8461,-1.643,3.1751;-2.8043,-1.2625,3.1259;-3.7784,-2.7448,3.2021;-4.4975,-1.1646,4.4858;-5.5446,-1.4982,4.5054;-4.4673,-.0552,4.5451;-3.7909,-1.7518,5.6759;-1.9161,-1.6065,7.3738;-1.4129,-2.3696,6.7509;-2.322,-2.1685,8.2358;-.8831,-.5876,7.8521;-1.3745,.1755,8.4851;-.4772,-.047,6.977;.2534,-1.2328,8.6447;.7768,-1.9643,7.9988;-.1844,-1.818,9.4747;1.273,-.2455,9.2196;1.9843,-.8053,9.8533;.7539,.4609,9.8949;2.0561,.539,8.1677;1.4021,1.204,7.5776;2.8293,1.1707,8.638;2.5636,-.1435,7.462;-3.9976,-3.005,5.9207;-4.2621,-3.0289,7.0203;-3.0425,-.9864,6.5705;-2.945,.0764,6.3209;-5.3733,1.7694,7.7929;-5.3862,1.3336,6.7786;-5.2982,2.864,7.6778;-6.3468,1.5473,8.2661;-4.2124,1.2312,8.6283;-3.2646,1.4105,8.0926;-4.1401,1.812,9.5648;-4.3239,-.246,9.0091;-5.146,-.3687,9.7426;-3.4134,-.5927,9.5265;-4.6667,-1.2345,7.9157;-4.592,-2.4773,8.1762;-5.4821,-.8971,7.241;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262512855425</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">0.013862836372 0.002007366487 0.032673988571 0.008421901364</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">-0.125220151 -0.006779081 0.000099803 0.000222214 0.000359978 0.000535809 0.000835963 0.001039254 0.001114084 0.001654258 0.002018248 0.002146984 0.003633172 0.004373150 0.005005404 0.005821575 0.006727689 0.007889321 0.008397829 0.010009656 0.011633671 0.012618146 0.014037890 0.015212969 0.016900847 0.020090063 0.022292268 0.025087219 0.027160259 0.029914736 0.031849910 0.033285532 0.039418765 0.041160871 0.043437627 0.045366607 0.046143547 0.047062419 0.047441688 0.048310870 0.052350060 0.053010728 0.053242052 0.054517474 0.056556917 0.057186091 0.057778457 0.060924548 0.063296782 0.067039984 0.069619216 0.072491675 0.073640778 0.075300338 0.077430824 0.078083991 0.079643050 0.081275375 0.082768561 0.088389966 0.095045227 0.097447751 0.103983115 0.107394017 0.109823558 0.111024549 0.112665044 0.113738616 0.115574211 0.119137451 0.128382365 0.132426509 0.136667874 0.140593770 0.143200245 0.144783843 0.150871549 0.160882539 0.163225879 0.165788955 0.173294955 0.180351232 0.183503020 0.189704288 0.199762709 0.204035033 0.208169777 0.217812021 0.224731526 0.234400591 0.242952357 0.277892285 0.300114901 0.318251506 0.348225650 0.378122404 0.400057373 0.427295897 0.482248575 0.525814447 0.540959061 0.601536862 0.609767535 0.629737319 0.658763549 0.719445793 0.757248717 0.768215916 0.770165084 0.773771193 0.775732104 0.778806648 0.794433369 0.797552522 0.798388298 0.802070563 0.812003421 0.826890543 0.835364171 0.839402026 0.845753369 0.852733993 0.860571301 0.879602712 0.897972848 0.903848980 0.907870117 0.910044418 0.913445913 0.925328079 0.929675824 0.953647570 1.057109769 1.075116532 1.297096087</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">34</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.72233555" y3="0.28915198" z3="1.71501342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.19202543" y3="0.5337348" z3="0.74940129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.72132604" y3="0.75940684" z3="1.72634798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.32850669" y3="0.77110272" z3="2.50427401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.61827502" y3="-1.22055678" z3="1.91237675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.11891938" y3="-1.67100945" z3="1.03220763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.63834771" y3="-1.65815865" z3="1.94446763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.85319394" y3="-1.6464128" z3="3.16786224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.81679934" y3="-1.27564536" z3="3.11736023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.79765585" y3="-2.74931978" z3="3.2022749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.4860421" y3="-1.15631021" z3="4.47833801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.54690071" y3="-1.47715669" z3="4.51364859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.46121682" y3="-0.06038662" z3="4.53804952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.78336651" y3="-1.74601169" z3="5.66924552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.91097874" y3="-1.60402079" z3="7.37011985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.4058614" y3="-2.36437322" z3="6.74540044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.3178043" y3="-2.16963936" z3="8.22932004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.87986517" y3="-0.58598053" z3="7.85436564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37321725" y3="0.17392187" z3="8.48969603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.4727683" y3="-0.04134074" z3="6.98238031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25573775" y3="-1.23338774" z3="8.64662684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.78231465" y3="-1.96027848" z3="7.9981198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.1832318" y3="-1.82404379" z3="9.47225461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.27188893" y3="-0.24738748" z3="9.22985041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.98294011" y3="-0.80947095" z3="9.86182517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.74967505" y3="0.45377988" z3="9.90829512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.05552114" y3="0.54530153" z3="8.18457599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.40120859" y3="1.21229944" z3="7.59691649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.82612357" y3="1.1760255" z3="8.66041105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.56632822" y3="-0.13169491" z3="7.47587822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.99160638" y3="-2.99881459" z3="5.91153309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.25611227" y3="-3.02666727" z3="7.01175013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.03707085" y3="-0.98216062" z3="6.56767532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.93998997" y3="0.08165316" z3="6.32113788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.36928687" y3="1.77022867" z3="7.79550488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.3813919" y3="1.33743357" z3="6.77982165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.29436578" y3="2.86514023" z3="7.68352638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.34309282" y3="1.5466529" z3="8.26735581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.20891548" y3="1.22989087" z3="8.63020355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.26076189" y3="1.41056041" z3="8.095541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.13712873" y3="1.80828022" z3="9.56823591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.32066046" y3="-0.24839684" z3="9.00711082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14360045" y3="-0.37300278" z3="9.73941079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.4106937" y3="-0.59633476" z3="9.52458355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.6616732" y3="-1.23416198" z3="7.91040524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.5872688" y3="-2.47795011" z3="8.16810097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47696444" y3="-0.89515234" z3="7.23655111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.7223,.2892,1.715;-5.192,.5337,.7494;-3.7213,.7594,1.7263;-5.3285,.7711,2.5043;-4.6183,-1.2206,1.9124;-4.1189,-1.671,1.0322;-5.6383,-1.6582,1.9445;-3.8532,-1.6464,3.1679;-2.8168,-1.2756,3.1174;-3.7977,-2.7493,3.2023;-4.486,-1.1563,4.4783;-5.5469,-1.4772,4.5136;-4.4612,-.0604,4.538;-3.7834,-1.746,5.6692;-1.911,-1.604,7.3701;-1.4059,-2.3644,6.7454;-2.3178,-2.1696,8.2293;-.8799,-.586,7.8544;-1.3732,.1739,8.4897;-.4728,-.0413,6.9824;.2557,-1.2334,8.6466;.7823,-1.9603,7.9981;-.1832,-1.824,9.4723;1.2719,-.2474,9.2299;1.9829,-.8095,9.8618;.7497,.4538,9.9083;2.0555,.5453,8.1846;1.4012,1.2123,7.5969;2.8261,1.176,8.6604;2.5663,-.1317,7.4759;-3.9916,-2.9988,5.9115;-4.2561,-3.0267,7.0118;-3.0371,-.9822,6.5677;-2.94,.0817,6.3211;-5.3693,1.7702,7.7955;-5.3814,1.3374,6.7798;-5.2944,2.8651,7.6835;-6.3431,1.5467,8.2674;-4.2089,1.2299,8.6302;-3.2608,1.4106,8.0955;-4.1371,1.8083,9.5682;-4.3207,-.2484,9.0071;-5.1436,-.373,9.7394;-3.4107,-.5963,9.5246;-4.6617,-1.2342,7.9104;-4.5873,-2.478,8.1681;-5.477,-.8952,7.2366;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262575465055</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">0.008531940274 0.001526162401 0.028939970299 0.008420757292</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">-0.125221740 -0.004873851 0.000098912 0.000224848 0.000360476 0.000535929 0.000839475 0.001039624 0.001114288 0.001661383 0.002018283 0.002146994 0.003633744 0.004376968 0.005037066 0.005894649 0.006736862 0.007928738 0.008603093 0.010010600 0.011634061 0.012623763 0.014065967 0.015250183 0.016905704 0.020124066 0.022346445 0.025189287 0.027164646 0.029915294 0.031850059 0.033285993 0.039419033 0.041185546 0.043580538 0.045426787 0.046177614 0.047063186 0.047615100 0.048317427 0.052351347 0.053012192 0.053251777 0.054989032 0.056565591 0.057197130 0.057788523 0.060970494 0.063395532 0.067042865 0.069670112 0.072566609 0.073694605 0.075299052 0.077502464 0.078083235 0.079628354 0.081326709 0.082767163 0.088401036 0.095045233 0.097449332 0.103997112 0.107413314 0.109906986 0.111084868 0.112677211 0.113746267 0.115602344 0.119151077 0.128434203 0.132468350 0.136675673 0.140595129 0.144777270 0.147797837 0.150906582 0.160875741 0.163228371 0.165811180 0.173299577 0.180384300 0.183665470 0.191053735 0.200941938 0.204224716 0.209354201 0.217833542 0.225326579 0.234353370 0.242946539 0.278090672 0.300228069 0.318527381 0.348399771 0.378125384 0.400058135 0.427394573 0.482612043 0.525819585 0.540974915 0.601859600 0.610034057 0.629904988 0.660113652 0.720011828 0.757248881 0.768216274 0.770167003 0.773771067 0.775729696 0.778809516 0.796708576 0.797589976 0.798413496 0.802083502 0.816422464 0.826891217 0.835605757 0.839411422 0.845895265 0.855869426 0.860580052 0.879605037 0.898009277 0.903896681 0.907884319 0.910064180 0.913436156 0.925339810 0.929729722 0.959519553 1.058442335 1.075117149 1.297183764</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">35</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.72417859" y3="0.28632487" z3="1.70714357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.21162465" y3="0.52499661" z3="0.74321733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.71746937" y3="0.74518035" z3="1.70317006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.31432916" y3="0.77679814" z3="2.50160498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.64049967" y3="-1.22739611" z3="1.91217041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.14785935" y3="-1.68140308" z3="1.03834589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.65705094" y3="-1.65489462" z3="1.94732518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.87011503" y3="-1.65533502" z3="3.16372154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.81736169" y3="-1.29883108" z3="3.09111327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.82127477" y3="-2.75478338" z3="3.20060962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.4856158" y3="-1.15077694" z3="4.47899299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.54713617" y3="-1.45929201" z3="4.52211402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.43807643" y3="-0.04652528" z3="4.52876145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.77794357" y3="-1.74127664" z3="5.66594263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.90619218" y3="-1.60227066" z3="7.36741736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.39961767" y3="-2.36032522" z3="6.74111552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.3139288" y3="-2.17068335" z3="8.22429932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.87656699" y3="-0.58504171" z3="7.85621514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37142865" y3="0.17244664" z3="8.49315834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.46871655" y3="-0.03737116" z3="6.98663633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25836855" y3="-1.234149" z3="8.64797086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.78831655" y3="-1.95640336" z3="7.99703115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.1814645" y3="-1.83014268" z3="9.46923298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.27059858" y3="-0.24906191" z3="9.23935253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.9820559" y3="-0.81322632" z3="9.86892366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.74512718" y3="0.44617201" z3="9.92141663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.05374693" y3="0.55270678" z3="8.20076833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.39852371" y3="1.22153835" z3="7.61630106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.82151258" y3="1.18265846" z3="8.68213452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.5679011" y3="-0.11812491" z3="7.4886417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.98599999" y3="-2.99468527" z3="5.90541048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.25175766" y3="-3.02444859" z3="7.0047627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.03150948" y3="-0.97908542" z3="6.56504296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.93459918" y3="0.08497546" z3="6.32067277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.36543947" y3="1.77063855" z3="7.79707736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.37706609" y3="1.34043245" z3="6.78035885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.29019395" y3="2.86574348" z3="7.68783935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.33961521" y3="1.54613196" z3="8.26767703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.20567623" y3="1.22811908" z3="8.63117963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.25721925" y3="1.40953007" z3="8.09746887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.13420429" y3="1.80437483" z3="9.5704611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.31796348" y3="-0.2507461" z3="9.00483927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14186389" y3="-0.37695935" z3="9.73573081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40872206" y3="-0.5999932" z3="9.52268491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.65776613" y3="-1.23411551" z3="7.90604834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.58339676" y3="-2.47791764" z3="8.16169071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47219145" y3="-0.89416528" z3="7.23155829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.7242,.2863,1.7071;-5.2116,.525,.7432;-3.7175,.7452,1.7032;-5.3143,.7768,2.5016;-4.6405,-1.2274,1.9122;-4.1479,-1.6814,1.0383;-5.6571,-1.6549,1.9473;-3.8701,-1.6553,3.1637;-2.8174,-1.2988,3.0911;-3.8213,-2.7548,3.2006;-4.4856,-1.1508,4.479;-5.5471,-1.4593,4.5221;-4.4381,-.0465,4.5288;-3.7779,-1.7413,5.6659;-1.9062,-1.6023,7.3674;-1.3996,-2.3603,6.7411;-2.3139,-2.1707,8.2243;-.8766,-.585,7.8562;-1.3714,.1724,8.4932;-.4687,-.0374,6.9866;.2584,-1.2341,8.648;.7883,-1.9564,7.997;-.1815,-1.8301,9.4692;1.2706,-.2491,9.2394;1.9821,-.8132,9.8689;.7451,.4462,9.9214;2.0537,.5527,8.2008;1.3985,1.2215,7.6163;2.8215,1.1827,8.6821;2.5679,-.1181,7.4886;-3.986,-2.9947,5.9054;-4.2518,-3.0244,7.0048;-3.0315,-.9791,6.565;-2.9346,.085,6.3207;-5.3654,1.7706,7.7971;-5.3771,1.3404,6.7804;-5.2902,2.8657,7.6878;-6.3396,1.5461,8.2677;-4.2057,1.2281,8.6312;-3.2572,1.4095,8.0975;-4.1342,1.8044,9.5705;-4.318,-.2507,9.0048;-5.1419,-.377,9.7357;-3.4087,-.6,9.5227;-4.6578,-1.2341,7.906;-4.5834,-2.4779,8.1617;-5.4722,-.8942,7.2316;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262578096208</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">0.008884274842 0.001532761320 0.030641957444 0.008421672023</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">-0.125222515 -0.005634551 0.000111479 0.000254670 0.000364879 0.000536503 0.000839062 0.001039528 0.001133254 0.001693769 0.002021014 0.002154709 0.003635569 0.004380367 0.005112061 0.005949022 0.006737969 0.007960737 0.008733027 0.010027708 0.011641435 0.012641639 0.014065125 0.015268893 0.016906643 0.020130563 0.022400354 0.025287458 0.027172420 0.029917421 0.031851936 0.033287355 0.039419168 0.041230897 0.043725099 0.045435036 0.046179715 0.047068621 0.047887188 0.048318152 0.052362425 0.053012665 0.053260066 0.055801835 0.056582639 0.057218271 0.057794344 0.060979291 0.063499898 0.067068072 0.069679516 0.072663485 0.073700248 0.075318852 0.077523278 0.078093236 0.080977404 0.081730593 0.082831362 0.088643344 0.095045074 0.097449082 0.104000836 0.107427385 0.110001858 0.111196943 0.112705398 0.113779494 0.115658719 0.119171579 0.128564598 0.132597432 0.136722585 0.140597011 0.144776598 0.150786884 0.152797467 0.160909627 0.163254079 0.165922070 0.173305827 0.180384311 0.183654291 0.191386751 0.201454198 0.204301062 0.210102792 0.217968925 0.225355739 0.234486989 0.242947401 0.278180345 0.300297442 0.319240965 0.348395530 0.378375957 0.400058223 0.427398777 0.482606511 0.525821408 0.541003347 0.602218882 0.610369641 0.630027383 0.661212966 0.721758701 0.757259310 0.768294006 0.770184456 0.773790063 0.776154456 0.779103090 0.797320421 0.797698580 0.798441218 0.802090511 0.822404617 0.826892119 0.836303352 0.839498861 0.846110390 0.859509274 0.860751688 0.879605129 0.898018323 0.903904279 0.907887510 0.910070028 0.913436031 0.925353970 0.929784095 0.960264116 1.058533597 1.075155224 1.297189935</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">36</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.73106231" y3="0.2778538" z3="1.69565198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.21924955" y3="0.51613165" z3="0.73657125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.72419719" y3="0.73044429" z3="1.67899966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.30880357" y3="0.7767027" z3="2.49264524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.65359688" y3="-1.23052283" z3="1.9110512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.17850131" y3="-1.70202419" z3="1.02726274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.67812324" y3="-1.64822086" z3="1.96204055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.87711736" y3="-1.658102" z3="3.15789607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.84051231" y3="-1.30656531" z3="3.08835915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.84709565" y3="-2.7652455" z3="3.20826943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.48126256" y3="-1.14132507" z3="4.47331759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.5403798" y3="-1.44330816" z3="4.52383551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.43002049" y3="-0.04330618" z3="4.5200068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.77160432" y3="-1.73513866" z3="5.65918846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.90113015" y3="-1.60004564" z3="7.3632936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.39306368" y3="-2.35579546" z3="6.73540627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.30996187" y3="-2.17150591" z3="8.21774401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.87256666" y3="-0.58400102" z3="7.85769629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.36868869" y3="0.17112193" z3="8.49646524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.46306331" y3="-0.03306941" z3="6.99078114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.261178" y3="-1.23543425" z3="8.64946679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.79469614" y3="-1.95281479" z3="7.99608885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.18006412" y3="-1.83709718" z3="9.46591883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.26950478" y3="-0.25173735" z3="9.25016115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.98099566" y3="-0.81839709" z3="9.87758809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.74049784" y3="0.43721934" z3="9.93586507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.05310087" y3="0.5596237" z3="8.21918051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.39739143" y3="1.23078057" z3="7.6378226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.81797211" y3="1.18828865" z3="8.70706597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.57093139" y3="-0.10459676" z3="7.50351888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97756608" y3="-2.98975625" z3="5.89594352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.24611577" y3="-3.02114192" z3="6.99615203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.02556875" y3="-0.97504709" z3="6.56082174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.92846304" y3="0.08983859" z3="6.31953975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.3603583" y3="1.77211223" z3="7.79931779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.37132691" y3="1.34494974" z3="6.78122715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.28460691" y3="2.86760458" z3="7.69338462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.33498476" y3="1.54657918" z3="8.26859555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.20146231" y3="1.22676995" z3="8.63278257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.25248592" y3="1.40932807" z3="8.10023311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.13045493" y3="1.80045537" z3="9.57378331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.31471283" y3="-0.25318923" z3="9.00247617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13951563" y3="-0.38086973" z3="9.73207101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40623168" y3="-0.60408859" z3="9.52053661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.65354725" y3="-1.23356015" z3="7.90058452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.57911354" y3="-2.4786371" z3="8.15258603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46717262" y3="-0.89192339" z3="7.22615741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.7311,.2779,1.6957;-5.2192,.5161,.7366;-3.7242,.7304,1.679;-5.3088,.7767,2.4926;-4.6536,-1.2305,1.9111;-4.1785,-1.702,1.0273;-5.6781,-1.6482,1.962;-3.8771,-1.6581,3.1579;-2.8405,-1.3066,3.0884;-3.8471,-2.7652,3.2083;-4.4813,-1.1413,4.4733;-5.5404,-1.4433,4.5238;-4.43,-.0433,4.52;-3.7716,-1.7351,5.6592;-1.9011,-1.6,7.3633;-1.3931,-2.3558,6.7354;-2.31,-2.1715,8.2177;-.8726,-.584,7.8577;-1.3687,.1711,8.4965;-.4631,-.0331,6.9908;.2612,-1.2354,8.6495;.7947,-1.9528,7.9961;-.1801,-1.8371,9.4659;1.2695,-.2517,9.2502;1.981,-.8184,9.8776;.7405,.4372,9.9359;2.0531,.5596,8.2192;1.3974,1.2308,7.6378;2.818,1.1883,8.7071;2.5709,-.1046,7.5035;-3.9776,-2.9898,5.8959;-4.2461,-3.0211,6.9962;-3.0256,-.975,6.5608;-2.9285,.0898,6.3195;-5.3604,1.7721,7.7993;-5.3713,1.3449,6.7812;-5.2846,2.8676,7.6934;-6.335,1.5466,8.2686;-4.2015,1.2268,8.6328;-3.2525,1.4093,8.1002;-4.1305,1.8005,9.5738;-4.3147,-.2532,9.0025;-5.1395,-.3809,9.7321;-3.4062,-.6041,9.5205;-4.6535,-1.2336,7.9006;-4.5791,-2.4786,8.1526;-5.4672,-.8919,7.2262;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262551138067</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">0.012743957142 0.001903671662 0.030256769524 0.008421731067</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">-0.125221783 -0.008049782 0.000111244 0.000284917 0.000370879 0.000537170 0.000841094 0.001041344 0.001164266 0.001751076 0.002039881 0.002177947 0.003635281 0.004382351 0.005180598 0.005965912 0.006740858 0.007964695 0.008765993 0.010132948 0.011690333 0.012677624 0.014076320 0.015351154 0.016927458 0.020130750 0.022416559 0.025366920 0.027210765 0.029922976 0.031853556 0.033288181 0.039420512 0.041266576 0.043844557 0.045435383 0.046207175 0.047074678 0.047922316 0.048321286 0.052373376 0.053012936 0.053263161 0.056192253 0.056687722 0.057270344 0.057802575 0.060983129 0.063514626 0.067110624 0.069679156 0.072740252 0.073697127 0.075343884 0.077526060 0.078097474 0.081228017 0.082675305 0.085387158 0.091068965 0.095045732 0.097457411 0.104013021 0.107445628 0.110128168 0.111432693 0.112759354 0.113867650 0.115703691 0.119218560 0.128950048 0.133072345 0.136941315 0.140630183 0.144778091 0.150833573 0.156581553 0.161342851 0.163405542 0.166631654 0.173330358 0.180600953 0.183848786 0.191368682 0.201879320 0.204294890 0.210562909 0.217981376 0.225392456 0.234571978 0.242941452 0.278218739 0.300329378 0.320168294 0.348436265 0.378925337 0.400058899 0.427455387 0.482606121 0.525822789 0.541005776 0.602269896 0.610419419 0.630038314 0.661499670 0.724210033 0.757279689 0.768440742 0.770205586 0.773813905 0.776794106 0.779912195 0.797446048 0.797860509 0.798465372 0.802094023 0.826888025 0.829124551 0.838147833 0.840202851 0.846567911 0.860487525 0.867233962 0.879605956 0.898023824 0.903914770 0.908059362 0.910234562 0.913671898 0.925369180 0.929826323 0.960510995 1.058683003 1.075297893 1.297189194</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">37</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.73656648" y3="0.2721411" z3="1.68749524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.22511971" y3="0.51360573" z3="0.73041354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.72229136" y3="0.7111263" z3="1.66271066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.30607726" y3="0.78496081" z3="2.4817422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.67520264" y3="-1.23900137" z3="1.91050547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.20875808" y3="-1.71569155" z3="1.03103396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.70420864" y3="-1.64516095" z3="1.97415652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.89387462" y3="-1.6657802" z3="3.15581171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.83147967" y3="-1.32998991" z3="3.06004647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.86054457" y3="-2.76093891" z3="3.20384311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.47645891" y3="-1.13669601" z3="4.47327091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.5489336" y3="-1.4213162" z3="4.53694994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.40985961" y3="-0.03557747" z3="4.51441311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.76523862" y3="-1.73186731" z3="5.65585726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.89637939" y3="-1.59863135" z3="7.36026509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.38722662" y3="-2.35254036" z3="6.73097396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.3061491" y3="-2.17246461" z3="8.2125763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.86926283" y3="-0.58337487" z3="7.85863374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.36681507" y3="0.1695764" z3="8.49887128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.45900362" y3="-0.02969306" z3="6.99393012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26372876" y3="-1.23644434" z3="8.65004747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.80082452" y3="-1.94901921" z3="7.99431299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.17843336" y3="-1.84360262" z3="9.46185645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.26773545" y3="-0.2537419" z3="9.25928184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.97977139" y3="-0.82248478" z3="9.88414577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.73515768" y3="0.428773" z3="9.94869866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.05058803" y3="0.56733853" z3="8.23561314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.39380899" y3="1.24057805" z3="7.65792516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.81247013" y3="1.19491539" z3="8.72929052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.57191551" y3="-0.09010423" z3="7.51621866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97177724" y3="-2.98640275" z3="5.89007935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.24152606" y3="-3.01985417" z3="6.98967917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.02027977" y3="-0.9724073" z3="6.55842658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.92389285" y3="0.09266364" z3="6.31857391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.3559071" y3="1.77290451" z3="7.80036062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.36623716" y3="1.34809601" z3="6.78133484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.27957107" y3="2.86852346" z3="7.69696671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.33099086" y3="1.54686074" z3="8.26839015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.19786303" y3="1.22521304" z3="8.633493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.24842519" y3="1.40850655" z3="8.10206996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.12732858" y3="1.7967954" z3="9.57574762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.31196692" y3="-0.25542587" z3="8.99984978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13771668" y3="-0.38442638" z3="9.72821566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40424853" y3="-0.60771425" z3="9.51830623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.64954695" y3="-1.23363622" z3="7.89570495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.57569084" y3="-2.47871053" z3="8.14601641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46263191" y3="-0.8905427" z3="7.22124565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.7366,.2721,1.6875;-5.2251,.5136,.7304;-3.7223,.7111,1.6627;-5.3061,.785,2.4817;-4.6752,-1.239,1.9105;-4.2088,-1.7157,1.031;-5.7042,-1.6452,1.9742;-3.8939,-1.6658,3.1558;-2.8315,-1.33,3.06;-3.8605,-2.7609,3.2038;-4.4765,-1.1367,4.4733;-5.5489,-1.4213,4.5369;-4.4099,-.0356,4.5144;-3.7652,-1.7319,5.6559;-1.8964,-1.5986,7.3603;-1.3872,-2.3525,6.731;-2.3061,-2.1725,8.2126;-.8693,-.5834,7.8586;-1.3668,.1696,8.4989;-.459,-.0297,6.9939;.2637,-1.2364,8.65;.8008,-1.949,7.9943;-.1784,-1.8436,9.4619;1.2677,-.2537,9.2593;1.9798,-.8225,9.8841;.7352,.4288,9.9487;2.0506,.5673,8.2356;1.3938,1.2406,7.6579;2.8125,1.1949,8.7293;2.5719,-.0901,7.5162;-3.9718,-2.9864,5.8901;-4.2415,-3.0199,6.9897;-3.0203,-.9724,6.5584;-2.9239,.0927,6.3186;-5.3559,1.7729,7.8004;-5.3662,1.3481,6.7813;-5.2796,2.8685,7.697;-6.331,1.5469,8.2684;-4.1979,1.2252,8.6335;-3.2484,1.4085,8.1021;-4.1273,1.7968,9.5757;-4.312,-.2554,8.9998;-5.1377,-.3844,9.7282;-3.4042,-.6077,9.5183;-4.6495,-1.2336,7.8957;-4.5757,-2.4787,8.146;-5.4626,-.8905,7.2212;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262517513128</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">0.012911577578 0.002273279628 0.030147499831 0.008421891319</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">-0.125221377 -0.009073761 0.000112611 0.000283596 0.000370812 0.000537168 0.000841476 0.001041495 0.001165493 0.001751456 0.002049465 0.002185160 0.003638776 0.004382843 0.005177805 0.005992477 0.006746671 0.007967505 0.009272556 0.010266327 0.011738613 0.012704402 0.014089155 0.015455908 0.016982084 0.020155413 0.022414290 0.025393006 0.027271251 0.029927170 0.031853514 0.033288018 0.039421701 0.041279992 0.043925544 0.045440170 0.046201626 0.047077526 0.048085959 0.048391657 0.052378194 0.053012352 0.053263327 0.056161194 0.056681952 0.057278766 0.057800268 0.061104985 0.063524674 0.067125103 0.069678987 0.072893110 0.073696328 0.075347436 0.077531316 0.078097837 0.081226586 0.082692422 0.086266286 0.095028464 0.096127951 0.097597343 0.104032187 0.107462656 0.110231260 0.111779057 0.112858328 0.114051582 0.115724641 0.119286454 0.129456673 0.134060486 0.137716853 0.140802466 0.144800244 0.150835684 0.157384210 0.162218302 0.163749838 0.168845510 0.173401502 0.181274292 0.184902101 0.191723155 0.202616615 0.204558267 0.211020213 0.218033293 0.225506778 0.234524334 0.242943186 0.278231026 0.300346165 0.321484108 0.348682719 0.379732258 0.400060127 0.427485786 0.482773920 0.525829627 0.541190470 0.602480915 0.610585276 0.630100804 0.661598358 0.725771644 0.757300327 0.768559371 0.770218441 0.773828250 0.777139085 0.780777410 0.797483653 0.798008919 0.798499359 0.802095945 0.826890371 0.830873407 0.838972940 0.843194825 0.847913885 0.860511151 0.877435119 0.879606949 0.898022275 0.903989735 0.908279160 0.910931580 0.917503930 0.925386894 0.929847332 0.965179648 1.059715064 1.075608580 1.297193025</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">38</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.73976697" y3="0.26736386" z3="1.68087189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.24726546" y3="0.50423426" z3="0.72618848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.71802176" y3="0.69415223" z3="1.63965116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.29182237" y3="0.79332435" z3="2.48403909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.69347664" y3="-1.24287507" z3="1.91025948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.23876684" y3="-1.72682617" z3="1.02983332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.71951754" y3="-1.64088794" z3="1.97882893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.89872414" y3="-1.67132489" z3="3.14681577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.85506846" y3="-1.34187229" z3="3.05490043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.89069207" y3="-2.78058242" z3="3.20783725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.47171067" y3="-1.12731752" z3="4.46931406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.53652499" y3="-1.40550955" z3="4.53826562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.39353828" y3="-0.02745735" z3="4.50415535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.75956699" y3="-1.72589084" z3="5.65045157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.89165328" y3="-1.5973165" z3="7.35759918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.38143735" y3="-2.34931996" z3="6.72692788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.30210586" y3="-2.17348063" z3="8.20799075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.86564981" y3="-0.58289801" z3="7.85985621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.36442347" y3="0.16803961" z3="8.50146566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.45462196" y3="-0.0266523" z3="6.99718785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26662314" y3="-1.23760641" z3="8.65082044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.80740368" y3="-1.94513554" z3="7.99265749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.17641627" y3="-1.85037216" z3="9.45789793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.26608972" y3="-0.25580035" z3="9.26867948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.97883052" y3="-0.82647233" z3="9.89093497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.729776" y3="0.42009249" z3="9.96172516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.04791543" y3="0.57508073" z3="8.25227916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.38981974" y3="1.2503011" z3="7.67844452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.80682456" y3="1.2015696" z3="8.75183115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.57258247" y3="-0.07547112" z3="7.52908103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96571288" y3="-2.98135743" z3="5.88180721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.23713439" y3="-3.0176672" z3="6.98163196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.0149116" y3="-0.96926137" z3="6.55614718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.9180103" y3="0.09665048" z3="6.31926443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.35109528" y3="1.77349715" z3="7.80091292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.36064757" y3="1.35067165" z3="6.78106551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.27413501" y3="2.86926965" z3="7.69976872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.32678101" y3="1.54703488" z3="8.26751415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.19409836" y3="1.22376192" z3="8.63412606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.24408196" y3="1.40759747" z3="8.10396992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.1241958" y3="1.79350227" z3="9.57748952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.30906237" y3="-0.25744988" z3="8.99759444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13582365" y3="-0.38769644" z3="9.72453942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40205692" y3="-0.6109917" z3="9.51639831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.64534115" y3="-1.23323379" z3="7.89110157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.57186141" y3="-2.479137" z3="8.13885855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45762841" y3="-0.88894228" z3="7.21637069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.7398,.2674,1.6809;-5.2473,.5042,.7262;-3.718,.6942,1.6397;-5.2918,.7933,2.484;-4.6935,-1.2429,1.9103;-4.2388,-1.7268,1.0298;-5.7195,-1.6409,1.9788;-3.8987,-1.6713,3.1468;-2.8551,-1.3419,3.0549;-3.8907,-2.7806,3.2078;-4.4717,-1.1273,4.4693;-5.5365,-1.4055,4.5383;-4.3935,-.0275,4.5042;-3.7596,-1.7259,5.6505;-1.8917,-1.5973,7.3576;-1.3814,-2.3493,6.7269;-2.3021,-2.1735,8.208;-.8656,-.5829,7.8599;-1.3644,.168,8.5015;-.4546,-.0267,6.9972;.2666,-1.2376,8.6508;.8074,-1.9451,7.9927;-.1764,-1.8504,9.4579;1.2661,-.2558,9.2687;1.9788,-.8265,9.8909;.7298,.4201,9.9617;2.0479,.5751,8.2523;1.3898,1.2503,7.6784;2.8068,1.2016,8.7518;2.5726,-.0755,7.5291;-3.9657,-2.9814,5.8818;-4.2371,-3.0177,6.9816;-3.0149,-.9693,6.5561;-2.918,.0967,6.3193;-5.3511,1.7735,7.8009;-5.3606,1.3507,6.7811;-5.2741,2.8693,7.6998;-6.3268,1.547,8.2675;-4.1941,1.2238,8.6341;-3.2441,1.4076,8.104;-4.1242,1.7935,9.5775;-4.3091,-.2574,8.9976;-5.1358,-.3877,9.7245;-3.4021,-.611,9.5164;-4.6453,-1.2332,7.8911;-4.5719,-2.4791,8.1389;-5.4576,-.8889,7.2164;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262538731596</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">0.013695925872 0.002182859247 0.031141810912 0.008421486010</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">-0.125220741 -0.008341318 0.000134555 0.000291754 0.000376674 0.000537661 0.000852244 0.001042687 0.001182224 0.001769108 0.002054568 0.002187188 0.003639213 0.004383910 0.005189239 0.006147210 0.006747018 0.007970087 0.009757171 0.010405586 0.011768361 0.012714199 0.014098941 0.015472444 0.017003256 0.020187822 0.022427327 0.025389342 0.027284401 0.029927158 0.031853594 0.033288132 0.039421805 0.041281301 0.043949499 0.045468774 0.046338235 0.047077880 0.048288175 0.050004054 0.052380767 0.053011868 0.053263234 0.056478942 0.056788724 0.057327531 0.057850845 0.061461916 0.063697797 0.067125811 0.069681240 0.073185765 0.073709031 0.075347191 0.077550618 0.078097087 0.081237302 0.082692418 0.086294453 0.095034157 0.097222707 0.098494537 0.104034004 0.107461716 0.110254389 0.111937736 0.112942565 0.114306291 0.115815081 0.119311604 0.129645020 0.134514496 0.138457139 0.141083020 0.144822841 0.150838032 0.157416698 0.162371564 0.163885383 0.170359155 0.173544431 0.181579883 0.185466660 0.192926705 0.203054688 0.205756309 0.211338134 0.219245298 0.226621183 0.234838091 0.243050941 0.278231676 0.300345471 0.322016764 0.349109041 0.380347280 0.400061656 0.427490495 0.483556837 0.525907781 0.542307114 0.603846687 0.612353191 0.630567511 0.663165996 0.726286964 0.757307303 0.768588609 0.770219446 0.773830402 0.777175907 0.780837980 0.797495088 0.798107277 0.798546360 0.802097551 0.826892204 0.830856572 0.839054853 0.844097320 0.848977744 0.860515331 0.879605464 0.883222082 0.898026410 0.904048391 0.908386425 0.911200161 0.924355388 0.925576449 0.929851222 0.974582517 1.061010442 1.075844990 1.297192019</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">39</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.74609117" y3="0.26126261" z3="1.66986531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.25196208" y3="0.49793255" z3="0.71961658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.73125689" y3="0.68370078" z3="1.62345936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.28917492" y3="0.78433357" z3="2.46965619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.70805972" y3="-1.245877" z3="1.91009873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.26990865" y3="-1.74857767" z3="1.02296366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.74631206" y3="-1.63069904" z3="1.99698258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.9167758" y3="-1.67576057" z3="3.14561764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.85760443" y3="-1.35768855" z3="3.03331151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.90354315" y3="-2.77185089" z3="3.2067851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.46814317" y3="-1.12429033" z3="4.46526783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.54043156" y3="-1.38966114" z3="4.54511894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.38283509" y3="-0.02687924" z3="4.49639246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.75281501" y3="-1.72234477" z3="5.6451953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88661321" y3="-1.59583933" z3="7.35409265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.3747441" y3="-2.34583145" z3="6.72234363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.29845595" y3="-2.17456271" z3="8.20224535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.8616709" y3="-0.58247776" z3="7.86162626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.36158722" y3="0.16610499" z3="8.50509335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.44922657" y3="-0.02296883" z3="7.00153394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.2696736" y3="-1.2393218" z3="8.65235445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.81442048" y3="-1.94132974" z3="7.99155218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.17437381" y3="-1.85825651" z3="9.4542505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.264602" y3="-0.2587007" z3="9.27975698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.97787978" y3="-0.83147071" z3="9.89952567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.72444123" y3="0.41020012" z3="9.97655828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.04587472" y3="0.582501" z3="8.27127391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.38665835" y3="1.25988825" z3="7.70125337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.80179166" y3="1.20764405" z3="8.77727165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.57406588" y3="-0.06072885" z3="7.54409497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.95927701" y3="-2.97757659" z3="5.87534261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.23224461" y3="-3.01428671" z3="6.97458234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.0086439" y3="-0.96643852" z3="6.55165367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.91112681" y3="0.09976734" z3="6.31702608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.3450077" y3="1.77498123" z3="7.80161261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.35347842" y3="1.35423171" z3="6.7808379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.26744752" y3="2.8709871" z3="7.70282324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.32131573" y3="1.54794556" z3="8.26668195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.18923912" y3="1.22305658" z3="8.6350747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.23851072" y3="1.40773108" z3="8.10644801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.1202932" y3="1.79069464" z3="9.5798727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.3052739" y3="-0.25900286" z3="8.99507334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13303647" y3="-0.39048504" z3="9.72070337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.39920931" y3="-0.61422431" z3="9.51439941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.64094076" y3="-1.23209365" z3="7.88601356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.5681353" y3="-2.47849823" z3="8.13109883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45212579" y3="-0.88590237" z3="7.21094916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.7461,.2613,1.6699;-5.252,.4979,.7196;-3.7313,.6837,1.6235;-5.2892,.7843,2.4697;-4.7081,-1.2459,1.9101;-4.2699,-1.7486,1.023;-5.7463,-1.6307,1.997;-3.9168,-1.6758,3.1456;-2.8576,-1.3577,3.0333;-3.9035,-2.7719,3.2068;-4.4681,-1.1243,4.4653;-5.5404,-1.3897,4.5451;-4.3828,-.0269,4.4964;-3.7528,-1.7223,5.6452;-1.8866,-1.5958,7.3541;-1.3747,-2.3458,6.7223;-2.2985,-2.1746,8.2022;-.8617,-.5825,7.8616;-1.3616,.1661,8.5051;-.4492,-.023,7.0015;.2697,-1.2393,8.6524;.8144,-1.9413,7.9916;-.1744,-1.8583,9.4543;1.2646,-.2587,9.2798;1.9779,-.8315,9.8995;.7244,.4102,9.9766;2.0459,.5825,8.2713;1.3867,1.2599,7.7013;2.8018,1.2076,8.7773;2.5741,-.0607,7.5441;-3.9593,-2.9776,5.8753;-4.2322,-3.0143,6.9746;-3.0086,-.9664,6.5517;-2.9111,.0998,6.317;-5.345,1.775,7.8016;-5.3535,1.3542,6.7808;-5.2674,2.871,7.7028;-6.3213,1.5479,8.2667;-4.1892,1.2231,8.6351;-3.2385,1.4077,8.1064;-4.1203,1.7907,9.5799;-4.3053,-.259,8.9951;-5.133,-.3905,9.7207;-3.3992,-.6142,9.5144;-4.6409,-1.2321,7.886;-4.5681,-2.4785,8.1311;-5.4521,-.8859,7.2109;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262565221535</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">0.011363561312 0.001929197617 0.028961019705 0.008421276423</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">-0.125220703 -0.007123389 0.000139408 0.000295069 0.000384218 0.000537686 0.000868838 0.001047537 0.001205499 0.001776293 0.002075128 0.002210687 0.003639147 0.004384483 0.005197351 0.006243136 0.006746636 0.007969839 0.009910530 0.010488350 0.011770446 0.012716326 0.014109407 0.015477653 0.017002081 0.020195798 0.022430536 0.025403085 0.027286714 0.029927593 0.031853568 0.033287985 0.039421845 0.041282567 0.043957612 0.045483241 0.046421170 0.047079209 0.048299223 0.052345230 0.052706183 0.053013165 0.053267850 0.056555476 0.057096092 0.057651026 0.058895321 0.062339183 0.064671560 0.067125072 0.069682497 0.073468798 0.074078970 0.075350157 0.077547963 0.078096913 0.081232348 0.082692346 0.086337066 0.095033771 0.097299034 0.098641920 0.104448233 0.107480888 0.110253207 0.111933545 0.112960173 0.114417050 0.116294695 0.119309629 0.129641471 0.134517684 0.138495212 0.141109930 0.144827933 0.150844891 0.157423786 0.162377244 0.163902340 0.170733711 0.173634425 0.181621477 0.185457984 0.193508317 0.203144753 0.206503234 0.211456317 0.220331732 0.228049744 0.235881757 0.243166784 0.278257905 0.300345811 0.322192038 0.349554144 0.380688839 0.400064160 0.427490464 0.484591884 0.526013875 0.543854573 0.604962420 0.615513400 0.631443393 0.666465536 0.726273702 0.757307892 0.768588526 0.770220191 0.773830675 0.777182266 0.780993516 0.797508020 0.798246642 0.798718776 0.802099457 0.826893563 0.833478801 0.839067306 0.844166914 0.849086228 0.860515651 0.879606531 0.886901520 0.898033391 0.904074732 0.908394090 0.911245303 0.925295542 0.928296195 0.929853013 0.982694902 1.061845091 1.075915999 1.297198306</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">40</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.75591163" y3="0.25317852" z3="1.66338554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.26381468" y3="0.49272179" z3="0.71610832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.72332519" y3="0.66045525" z3="1.59640399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.28430254" y3="0.80319858" z3="2.47002939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.73016059" y3="-1.25395094" z3="1.90963133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.29886967" y3="-1.75015632" z3="1.02912714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.76250021" y3="-1.63210107" z3="2.00201068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.92364193" y3="-1.6819694" z3="3.13933782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.86914577" y3="-1.37306207" z3="3.0200699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.92917515" y3="-2.78689927" z3="3.21059572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.46306626" y3="-1.11613948" z3="4.4637079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.53742357" y3="-1.36938823" z3="4.55231871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.36264073" y3="-0.01666454" z3="4.48725732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.74729615" y3="-1.71858683" z3="5.64081599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88202227" y3="-1.5951014" z3="7.35094381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.36880245" y3="-2.34322225" z3="6.71804946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.29489583" y3="-2.17618695" z3="8.19685286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.85865413" y3="-0.58251414" z3="7.86283388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.36011574" y3="0.16347752" z3="8.50814283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.4457509" y3="-0.01982613" z3="7.00515968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.27249765" y3="-1.24067583" z3="8.65280194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.82123684" y3="-1.93721703" z3="7.98950872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.17174367" y3="-1.86556627" z3="9.44983782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.26255441" y3="-0.2608253" z3="9.28880463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.97703291" y3="-0.83536405" z3="9.90554384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.71864569" y3="0.4008713" z3="9.98961034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.04204491" y3="0.59088554" z3="8.287918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.38104653" y3="1.27016628" z3="7.72220241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.79484007" y3="1.21498367" z3="8.79955093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.57374355" y3="-0.04479084" z3="7.55660832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.95278976" y3="-2.97493192" z3="5.86828912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.22767668" y3="-3.01319877" z3="6.96809422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.0034928" y3="-0.9643659" z3="6.54904173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.90593039" y3="0.10176588" z3="6.31500566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.33967826" y3="1.77519474" z3="7.80134975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.34703322" y3="1.35582689" z3="6.78006605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.26178142" y3="2.87125229" z3="7.70411591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.31658899" y3="1.54773747" z3="8.26492823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.18501291" y3="1.22173518" z3="8.63532519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.23357664" y3="1.40714231" z3="8.10817389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.11720411" y3="1.78779744" z3="9.58111081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.30185789" y3="-0.26088345" z3="8.99262576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13031685" y3="-0.39324817" z3="9.71722188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.39642538" y3="-0.6173873" z3="9.51215385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63669107" y3="-1.23186203" z3="7.88148431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.56450003" y3="-2.47879885" z3="8.12456182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.44731117" y3="-0.88416866" z3="7.20663445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" 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 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.7559,.2532,1.6634;-5.2638,.4927,.7161;-3.7233,.6605,1.5964;-5.2843,.8032,2.47;-4.7302,-1.254,1.9096;-4.2989,-1.7502,1.0291;-5.7625,-1.6321,2.002;-3.9236,-1.682,3.1393;-2.8691,-1.3731,3.0201;-3.9292,-2.7869,3.2106;-4.4631,-1.1161,4.4637;-5.5374,-1.3694,4.5523;-4.3626,-.0167,4.4873;-3.7473,-1.7186,5.6408;-1.882,-1.5951,7.3509;-1.3688,-2.3432,6.718;-2.2949,-2.1762,8.1969;-.8587,-.5825,7.8628;-1.3601,.1635,8.5081;-.4458,-.0198,7.0052;.2725,-1.2407,8.6528;.8212,-1.9372,7.9895;-.1717,-1.8656,9.4498;1.2626,-.2608,9.2888;1.977,-.8354,9.9055;.7186,.4009,9.9896;2.042,.5909,8.2879;1.381,1.2702,7.7222;2.7948,1.215,8.7996;2.5737,-.0448,7.5566;-3.9528,-2.9749,5.8683;-4.2277,-3.0132,6.9681;-3.0035,-.9644,6.549;-2.9059,.1018,6.315;-5.3397,1.7752,7.8013;-5.347,1.3558,6.7801;-5.2618,2.8713,7.7041;-6.3166,1.5477,8.2649;-4.185,1.2217,8.6353;-3.2336,1.4071,8.1082;-4.1172,1.7878,9.5811;-4.3019,-.2609,8.9926;-5.1303,-.3932,9.7172;-3.3964,-.6174,9.5122;-4.6367,-1.2319,7.8815;-4.5645,-2.4788,8.1246;-5.4473,-.8842,7.2066;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262576669322</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">0.010732250496 0.001796752407 0.033746306597 0.008420812637</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">-0.125220627 -0.006628317 0.000149642 0.000298896 0.000384155 0.000537989 0.000873126 0.001051908 0.001205411 0.001776389 0.002078848 0.002209559 0.003640814 0.004384271 0.005198567 0.006244556 0.006747200 0.007971557 0.009910483 0.010498225 0.011770942 0.012717491 0.014125740 0.015499663 0.017013796 0.020194510 0.022429088 0.025403829 0.027304796 0.029927671 0.031854001 0.033288473 0.039421942 0.041286606 0.043969901 0.045487994 0.046424866 0.047079119 0.048299632 0.052370417 0.053010688 0.053259996 0.053970797 0.056588000 0.057162721 0.057717974 0.059971554 0.062893186 0.067116926 0.067263403 0.069685847 0.073483844 0.075264125 0.075398516 0.077602739 0.078102058 0.081338757 0.082698756 0.086691591 0.095039191 0.097341565 0.098646620 0.105914857 0.107693988 0.110308945 0.112014790 0.112958649 0.114417467 0.117625921 0.119353361 0.129716753 0.134681456 0.138711528 0.141251191 0.144842116 0.150861184 0.157664523 0.162379115 0.163901702 0.170756350 0.173656744 0.181617491 0.185550339 0.193564568 0.203143042 0.206611252 0.211450528 0.220680231 0.228895956 0.236937493 0.243299421 0.278279765 0.300347477 0.322181307 0.349844862 0.380794623 0.400066882 0.427492370 0.485193466 0.526090238 0.544898036 0.605411063 0.617852741 0.632282075 0.669661414 0.726931684 0.757314129 0.768616737 0.770225636 0.773835427 0.777265526 0.781850130 0.797514989 0.798302919 0.798932461 0.802100399 0.826894065 0.839066432 0.839726889 0.844341607 0.849407593 0.860518514 0.879607864 0.893500515 0.898031398 0.904074847 0.908397969 0.911247164 0.925308433 0.928802677 0.929855675 0.984688340 1.061917011 1.075915344 1.297208129</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">41</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.75305999" y3="0.25338072" z3="1.65578626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.28239792" y3="0.4893755" z3="0.71155004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.73137135" y3="0.65294025" z3="1.588391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.27188782" y3="0.79684566" z3="2.45860176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.74594754" y3="-1.25541865" z3="1.91026186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.33261598" y3="-1.77869366" z3="1.02066834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.78734835" y3="-1.61949615" z3="2.01655378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.9367834" y3="-1.68837894" z3="3.13441364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.8793463" y3="-1.39067163" z3="3.00451904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.94815917" y3="-2.78813506" z3="3.20824975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.45759723" y3="-1.11018638" z3="4.4604916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.53211756" y3="-1.35308468" z3="4.55776172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.34916015" y3="-0.01429136" z3="4.48049288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.74020161" y3="-1.71432438" z3="5.63614854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.87683418" y3="-1.59444933" z3="7.34844473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.3621822" y3="-2.34032326" z3="6.71403325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.29073782" y3="-2.1782431" z3="8.19198597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.85522263" y3="-0.58262897" z3="7.86478759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.35833006" y3="0.1606486" z3="8.511874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.44199937" y3="-0.01666234" z3="7.00951572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.2755367" y3="-1.24230396" z3="8.6538597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.82819749" y3="-1.93311242" z3="7.98786984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16916025" y3="-1.87338157" z3="9.44579922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.26052682" y3="-0.26328527" z3="9.29878308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.97630138" y3="-0.83953725" z3="9.91234851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.71264154" y3="0.39088116" z3="10.00356387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.03793091" y3="0.59915687" z3="8.30559945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.37492756" y3="1.2801607" z3="7.74438771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.78750045" y3="1.22225419" z3="8.82321249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.57309424" y3="-0.0287224" z3="7.57012906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.94749873" y3="-2.9703565" z3="5.86177553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.22349581" y3="-3.01090664" z3="6.96116476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.99724162" y3="-0.96192438" z3="6.54650662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.8992495" y3="0.1051307" z3="6.31506889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.3335652" y3="1.77577695" z3="7.8001954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.33982742" y3="1.35770471" z3="6.77837353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.25504287" y3="2.87191632" z3="7.70441211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.31114143" y3="1.54821649" z3="8.26223603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.1801732" y3="1.22078869" z3="8.63490077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.22809734" y3="1.40631854" z3="8.10912788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.11323799" y3="1.78551395" z3="9.58144777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.29802195" y3="-0.26218608" z3="8.9899826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.12748659" y3="-0.3954308" z3="9.7133269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.39336041" y3="-0.61991458" z3="9.50996736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63187446" y3="-1.23117912" z3="7.87696063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.56076976" y3="-2.47839711" z3="8.11817641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.44159595" y3="-0.88204676" z3="7.20164427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" 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 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.7531,.2534,1.6558;-5.2824,.4894,.7116;-3.7314,.6529,1.5884;-5.2719,.7968,2.4586;-4.7459,-1.2554,1.9103;-4.3326,-1.7787,1.0207;-5.7873,-1.6195,2.0166;-3.9368,-1.6884,3.1344;-2.8793,-1.3907,3.0045;-3.9482,-2.7881,3.2082;-4.4576,-1.1102,4.4605;-5.5321,-1.3531,4.5578;-4.3492,-.0143,4.4805;-3.7402,-1.7143,5.6361;-1.8768,-1.5944,7.3484;-1.3622,-2.3403,6.714;-2.2907,-2.1782,8.192;-.8552,-.5826,7.8648;-1.3583,.1606,8.5119;-.442,-.0167,7.0095;.2755,-1.2423,8.6539;.8282,-1.9331,7.9879;-.1692,-1.8734,9.4458;1.2605,-.2633,9.2988;1.9763,-.8395,9.9123;.7126,.3909,10.0036;2.0379,.5992,8.3056;1.3749,1.2802,7.7444;2.7875,1.2223,8.8232;2.5731,-.0287,7.5701;-3.9475,-2.9704,5.8618;-4.2235,-3.0109,6.9612;-2.9972,-.9619,6.5465;-2.8992,.1051,6.3151;-5.3336,1.7758,7.8002;-5.3398,1.3577,6.7784;-5.255,2.8719,7.7044;-6.3111,1.5482,8.2622;-4.1802,1.2208,8.6349;-3.2281,1.4063,8.1091;-4.1132,1.7855,9.5814;-4.298,-.2622,8.99;-5.1275,-.3954,9.7133;-3.3934,-.6199,9.51;-4.6319,-1.2312,7.877;-4.5608,-2.4784,8.1182;-5.4416,-.882,7.2016;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262579759936</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">0.012565028223 0.001829064430 0.028290244141 0.008421255723</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">-0.125219750 -0.006670978 0.000165463 0.000304244 0.000394884 0.000538499 0.000880719 0.001054281 0.001236271 0.001809329 0.002101127 0.002257973 0.003640291 0.004384157 0.005224542 0.006271717 0.006751303 0.007972212 0.009935404 0.010499250 0.011780458 0.012719085 0.014165291 0.015516963 0.017021439 0.020195127 0.022434137 0.025407576 0.027304157 0.029927895 0.031854460 0.033289027 0.039421904 0.041292169 0.043995743 0.045489875 0.046428362 0.047080768 0.048299858 0.052370804 0.053011473 0.053264721 0.054323396 0.056666601 0.057319851 0.057814323 0.060266697 0.062977439 0.067118303 0.068078833 0.069710982 0.073488350 0.075346708 0.076362764 0.077936399 0.078142393 0.081719681 0.082716401 0.087767631 0.095054920 0.097389498 0.098721494 0.106928415 0.108748949 0.110476961 0.112357704 0.112989926 0.114429427 0.119030604 0.120100571 0.129970539 0.135150958 0.139575872 0.142543397 0.144984935 0.150885072 0.158417074 0.162388189 0.163901725 0.170761966 0.173655017 0.181622192 0.185613805 0.193570256 0.203144867 0.206604179 0.211451307 0.220677864 0.228960434 0.236910403 0.243271110 0.278277423 0.300346988 0.322191724 0.349970724 0.380828609 0.400067597 0.427500983 0.485452874 0.526109948 0.545228826 0.605506412 0.618438406 0.632565383 0.671218520 0.728466522 0.757322299 0.768648331 0.770230291 0.773838308 0.777305677 0.782450391 0.797522573 0.798334497 0.799182055 0.802101510 0.826894105 0.839066666 0.843333450 0.846343209 0.851711662 0.860526860 0.879608341 0.898003282 0.903827865 0.905548577 0.908729208 0.911409340 0.925312234 0.928953455 0.929895479 0.984814595 1.061918476 1.075920312 1.297232036</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">42</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.77244395" y3="0.24047599" z3="1.64827241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.29070641" y3="0.47982225" z3="0.70869916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.73667707" y3="0.6311125" z3="1.56010076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.27533506" y3="0.80022694" z3="2.45968968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.76425605" y3="-1.26054282" z3="1.9090604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.35838557" y3="-1.77268512" z3="1.02673146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.80452407" y3="-1.61766542" z3="2.02503664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.94916638" y3="-1.69152333" z3="3.13059145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.88938365" y3="-1.40368196" z3="2.98965377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.96830826" y3="-2.79116732" z3="3.21070958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.45447235" y3="-1.10751148" z3="4.45532083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.53068729" y3="-1.34003072" z3="4.56107723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.33555131" y3="-0.01128543" z3="4.46946031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.73473035" y3="-1.71109189" z3="5.62993979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.87166572" y3="-1.59362817" z3="7.34406689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.35451406" y3="-2.33686137" z3="6.70851603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.28705805" y3="-2.18059233" z3="8.18486938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.85168093" y3="-0.58274966" z3="7.86706295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.35641481" y3="0.15721042" z3="8.5166796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.43703147" y3="-0.01229883" z3="7.01506424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.27854955" y3="-1.24448326" z3="8.65554353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.83548873" y3="-1.92905998" z3="7.98662341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16667243" y3="-1.88226678" z3="9.44195615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.25859866" y3="-0.26663005" z3="9.31036468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.97557108" y3="-0.84481076" z3="9.92080994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.70678734" y3="0.37960012" z3="10.01938043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.03442242" y3="0.6072062" z3="8.32561894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.36958586" y3="1.29013361" z3="7.76887054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.78069484" y3="1.22906291" z3="8.84979907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.57327474" y3="-0.01232985" z3="7.58573478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.94183061" y3="-2.96724627" z3="5.85496769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.21868545" y3="-3.00794275" z3="6.95398977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.99109688" y3="-0.95974081" z3="6.5411773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.89174938" y3="0.10749233" z3="6.31164078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.32599177" y3="1.77748897" z3="7.79886881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.33099157" y3="1.36095071" z3="6.77629942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.24675897" y3="2.87383074" z3="7.70490974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.30433474" y3="1.54962377" z3="8.25925081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.17407519" y3="1.22063006" z3="8.63437983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.22116952" y3="1.40650531" z3="8.11013341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.10809322" y3="1.78385214" z3="9.58201571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.29336552" y3="-0.26294264" z3="8.98691051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.12371515" y3="-0.39676081" z3="9.70912929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.38966521" y3="-0.62234803" z3="9.50744707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.62704576" y3="-1.22960288" z3="7.87187512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.55652597" y3="-2.47752433" z3="8.11080166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.43569712" y3="-0.87888267" z3="7.19625089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.7724,.2405,1.6483;-5.2907,.4798,.7087;-3.7367,.6311,1.5601;-5.2753,.8002,2.4597;-4.7643,-1.2605,1.9091;-4.3584,-1.7727,1.0267;-5.8045,-1.6177,2.025;-3.9492,-1.6915,3.1306;-2.8894,-1.4037,2.9897;-3.9683,-2.7912,3.2107;-4.4545,-1.1075,4.4553;-5.5307,-1.34,4.5611;-4.3356,-.0113,4.4695;-3.7347,-1.7111,5.6299;-1.8717,-1.5936,7.3441;-1.3545,-2.3369,6.7085;-2.2871,-2.1806,8.1849;-.8517,-.5827,7.8671;-1.3564,.1572,8.5167;-.437,-.0123,7.0151;.2785,-1.2445,8.6555;.8355,-1.9291,7.9866;-.1667,-1.8823,9.442;1.2586,-.2666,9.3104;1.9756,-.8448,9.9208;.7068,.3796,10.0194;2.0344,.6072,8.3256;1.3696,1.2901,7.7689;2.7807,1.2291,8.8498;2.5733,-.0123,7.5857;-3.9418,-2.9672,5.855;-4.2187,-3.0079,6.954;-2.9911,-.9597,6.5412;-2.8917,.1075,6.3116;-5.326,1.7775,7.7989;-5.331,1.361,6.7763;-5.2468,2.8738,7.7049;-6.3043,1.5496,8.2593;-4.1741,1.2206,8.6344;-3.2212,1.4065,8.1101;-4.1081,1.7839,9.582;-4.2934,-.2629,8.9869;-5.1237,-.3968,9.7091;-3.3897,-.6223,9.5074;-4.627,-1.2296,7.8719;-4.5565,-2.4775,8.1108;-5.4357,-.8789,7.1963;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262593662761</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">0.010859567185 0.001674935135 0.035872772698 0.008422417035</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">-0.125221379 -0.005563325 0.000181114 0.000307421 0.000421990 0.000538577 0.000905143 0.001066664 0.001308999 0.001818930 0.002130679 0.002637279 0.003655352 0.004384099 0.005243578 0.006380346 0.006763918 0.007976120 0.010031829 0.010499901 0.011854703 0.012724123 0.014242685 0.015514798 0.017023883 0.020195434 0.022431356 0.025426418 0.027314215 0.029929133 0.031854403 0.033288875 0.039422249 0.041292121 0.044012306 0.045491764 0.046448193 0.047084587 0.048302787 0.052371715 0.053014780 0.053269718 0.054338390 0.056764405 0.057525979 0.058323482 0.060358279 0.062973412 0.067124610 0.068028349 0.069715852 0.073489685 0.075348769 0.076747939 0.078053597 0.078433703 0.082024251 0.082747555 0.089011270 0.095089351 0.097437615 0.098811868 0.107091536 0.109616317 0.110744412 0.112752862 0.113240046 0.114474646 0.119198402 0.121688480 0.130156472 0.135395854 0.139905685 0.143860294 0.145635375 0.150910154 0.159615524 0.162440589 0.163913980 0.170878940 0.173688381 0.181634246 0.185630173 0.193717350 0.203145264 0.206671409 0.211450494 0.220702271 0.228962469 0.236908725 0.243303035 0.278292950 0.300347969 0.322212751 0.349991453 0.380831948 0.400067560 0.427520428 0.485523911 0.526109903 0.545279024 0.605521958 0.618536270 0.632636804 0.672030895 0.730100281 0.757336145 0.768673082 0.770233628 0.773839034 0.777309988 0.782591654 0.797529057 0.798355390 0.799519585 0.802102818 0.826894403 0.839066283 0.843727824 0.847576233 0.854246897 0.860534893 0.879608470 0.898007158 0.903962838 0.907848790 0.910852985 0.919081346 0.925329268 0.929723993 0.933320308 0.985061787 1.061966541 1.075922488 1.297235902</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">43</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.76750995" y3="0.24341917" z3="1.6423839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.30266077" y3="0.479797" z3="0.70491723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.7365144" y3="0.62353543" z3="1.54883401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.26141532" y3="0.81339138" z3="2.45117963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.78259782" y3="-1.26378797" z3="1.91366696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.39425834" y3="-1.80200189" z3="1.02037786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.82475922" y3="-1.6099267" z3="2.04020014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.95797101" y3="-1.69861312" z3="3.12730751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.89683551" y3="-1.42153505" z3="2.9754974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.99193534" y3="-2.80070897" z3="3.21401412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.44831286" y3="-1.09850334" z3="4.45596651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.53009836" y3="-1.31662659" z3="4.57152457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.31637122" y3="-0.00280467" z3="4.46458118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.72855794" y3="-1.70891012" z3="5.62739647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.8666763" y3="-1.59396832" z3="7.34160696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.34780164" y3="-2.3345241" z3="6.7043925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2825972" y3="-2.18391253" z3="8.17971786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.84939735" y3="-0.58333568" z3="7.86867029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.35636767" y3="0.15335268" z3="8.52021043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.43544838" y3="-0.00943439" z3="7.01917504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28132856" y3="-1.24564749" z3="8.65569186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84211946" y3="-1.92459582" z3="7.98435379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16321734" y3="-1.88920195" z3="9.43740247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.25611332" y3="-0.26831488" z3="9.31812773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.97517598" y3="-0.84775055" z3="9.92487452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.70064289" y3="0.37020686" z3="10.03128034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.02841894" y3="0.61616787" z3="8.34064957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.36080633" y3="1.30042192" z3="7.78883512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.77145594" y3="1.23724475" z3="8.86959907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.57054087" y3="0.00462571" z3="7.59654963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.93591625" y3="-2.96605276" z3="5.84918975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.21439205" y3="-3.00811996" z3="6.94891216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.98563888" y3="-0.95923896" z3="6.53969394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.88648284" y3="0.10725746" z3="6.3093184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.32056482" y3="1.77656257" z3="7.79598364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.32434339" y3="1.36051448" z3="6.77336745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.24093035" y3="2.87277248" z3="7.70261707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.29957935" y3="1.54883322" z3="8.25490929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.16983657" y3="1.21889873" z3="8.63256945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.21618516" y3="1.40495722" z3="8.10969714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.1050147" y3="1.781479" z3="9.58058043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.28994199" y3="-0.26481963" z3="8.98388483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.12107266" y3="-0.39875859" z3="9.70509832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.38687759" y3="-0.62492414" z3="9.50494691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.62253702" y3="-1.23054558" z3="7.86772479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.55256184" y3="-2.47858277" z3="8.10557863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.4309069" y3="-0.87895416" z3="7.19229501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.7675,.2434,1.6424;-5.3027,.4798,.7049;-3.7365,.6235,1.5488;-5.2614,.8134,2.4512;-4.7826,-1.2638,1.9137;-4.3943,-1.802,1.0204;-5.8248,-1.6099,2.0402;-3.958,-1.6986,3.1273;-2.8968,-1.4215,2.9755;-3.9919,-2.8007,3.214;-4.4483,-1.0985,4.456;-5.5301,-1.3166,4.5715;-4.3164,-.0028,4.4646;-3.7286,-1.7089,5.6274;-1.8667,-1.594,7.3416;-1.3478,-2.3345,6.7044;-2.2826,-2.1839,8.1797;-.8494,-.5833,7.8687;-1.3564,.1534,8.5202;-.4354,-.0094,7.0192;.2813,-1.2456,8.6557;.8421,-1.9246,7.9844;-.1632,-1.8892,9.4374;1.2561,-.2683,9.3181;1.9752,-.8478,9.9249;.7006,.3702,10.0313;2.0284,.6162,8.3406;1.3608,1.3004,7.7888;2.7715,1.2372,8.8696;2.5705,.0046,7.5965;-3.9359,-2.9661,5.8492;-4.2144,-3.0081,6.9489;-2.9856,-.9592,6.5397;-2.8865,.1073,6.3093;-5.3206,1.7766,7.796;-5.3243,1.3605,6.7734;-5.2409,2.8728,7.7026;-6.2996,1.5488,8.2549;-4.1698,1.2189,8.6326;-3.2162,1.405,8.1097;-4.105,1.7815,9.5806;-4.2899,-.2648,8.9839;-5.1211,-.3988,9.7051;-3.3869,-.6249,9.5049;-4.6225,-1.2305,7.8677;-4.5526,-2.4786,8.1056;-5.4309,-.879,7.1923;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262600858659</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">0.010337771250 0.001472986862 0.027968675464 0.008421857099</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">-0.125222781 -0.005183179 0.000233951 0.000307189 0.000457067 0.000538722 0.000915176 0.001084947 0.001348056 0.001820960 0.002137812 0.003117232 0.003730552 0.004384231 0.005266572 0.006527310 0.006779694 0.007986355 0.010242050 0.010550264 0.012053201 0.012739512 0.014393969 0.015522854 0.017089723 0.020241595 0.022447680 0.025437045 0.027380433 0.029930643 0.031854894 0.033289291 0.039423690 0.041292498 0.044011487 0.045491315 0.046486956 0.047090451 0.048310372 0.052371611 0.053019262 0.053275265 0.054395521 0.056785152 0.057583889 0.059182580 0.060367331 0.062998384 0.067150575 0.068621866 0.069718554 0.073489444 0.075348967 0.077107105 0.078070587 0.079077813 0.082349606 0.082847467 0.090850147 0.095193926 0.097478758 0.099188072 0.107173269 0.110070551 0.111156577 0.112875911 0.114047903 0.114662184 0.119316170 0.123306443 0.130238843 0.135418540 0.139920504 0.143795390 0.145572359 0.150913024 0.159827269 0.162615199 0.163984517 0.171075804 0.173754782 0.181637155 0.185632919 0.193976233 0.203169138 0.206760277 0.211513673 0.220849364 0.229024811 0.237473948 0.243429450 0.278347164 0.300352620 0.322421664 0.349993496 0.380846124 0.400069515 0.427535883 0.485551167 0.526113447 0.545278210 0.605521594 0.618535951 0.632648256 0.672588977 0.730518952 0.757335581 0.768676168 0.770233624 0.773840538 0.777360500 0.783026445 0.797537005 0.798373631 0.800280620 0.802107167 0.826894901 0.839075162 0.844358279 0.849633131 0.855394420 0.860537074 0.879609560 0.898264410 0.903964232 0.908293484 0.910850142 0.921849939 0.925389676 0.929739046 0.940330360 0.985940838 1.061981609 1.075925005 1.297236224</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">44</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.78042426" y3="0.23395607" z3="1.63740562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.31848368" y3="0.47444819" z3="0.7034759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.74375678" y3="0.60390552" z3="1.53571005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.2648731" y3="0.80072134" z3="2.44288623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.79992172" y3="-1.26861601" z3="1.90909994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.41604414" y3="-1.79633157" z3="1.02940748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.8488162" y3="-1.60310159" z3="2.04709297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.97322915" y3="-1.70362218" z3="3.12156935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.91470983" y3="-1.43369212" z3="2.96272645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.00744776" y3="-2.79926968" z3="3.21291063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.4462908" y3="-1.09596636" z3="4.45129856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.52143129" y3="-1.30917712" z3="4.57265352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.30927931" y3="-0.00401326" z3="4.45540882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.72274501" y3="-1.70456852" z3="5.62133636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.86080736" y3="-1.59355798" z3="7.3371563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.33944212" y3="-2.33072344" z3="6.6979192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.27803043" y3="-2.18763264" z3="8.17206999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.84569445" y3="-0.58384993" z3="7.87132744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.35473308" y3="0.14887518" z3="8.52571249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.43076967" y3="-0.00482088" z3="7.02535227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28455929" y3="-1.2482782" z3="8.65732732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.8496977" y3="-1.92043946" z3="7.98266363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16058594" y3="-1.89915351" z3="9.43314494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.25404241" y3="-0.27209657" z3="9.33021179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.97459835" y3="-0.85339692" z3="9.9333646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.69441516" y3="0.35776972" z3="10.04790076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.02413179" y3="0.62453488" z3="8.36151016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.35430546" y3="1.3106546" z3="7.81479892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.7638061" y3="1.24432341" z3="8.89756775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.56985994" y3="0.02201146" z3="7.61259721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.93093002" y3="-2.96113048" z3="5.84268537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.20987826" y3="-3.00501337" z3="6.9420739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.97888897" y3="-0.9566032" z3="6.53504974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.87869229" y3="0.1117132" z3="6.30857556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.31153636" y3="1.77873527" z3="7.79276655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.31420932" y3="1.36372632" z3="6.76960723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.23061544" y3="2.87505732" z3="7.70060884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.29142357" y3="1.55153993" z3="8.25004529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.16263195" y3="1.2191629" z3="8.63062927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.20816902" y3="1.40459719" z3="8.10920687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.09849745" y3="1.78078706" z3="9.57925259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.28474516" y3="-0.26480644" z3="8.98035167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.11720811" y3="-0.39882583" z3="9.70012651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.38293082" y3="-0.62655483" z3="9.50247833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.61676775" y3="-1.22879925" z3="7.8625983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.54799639" y3="-2.47721928" z3="8.0990517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.42426331" y3="-0.87592169" z3="7.18663744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.7804,.234,1.6374;-5.3185,.4744,.7035;-3.7438,.6039,1.5357;-5.2649,.8007,2.4429;-4.7999,-1.2686,1.9091;-4.416,-1.7963,1.0294;-5.8488,-1.6031,2.0471;-3.9732,-1.7036,3.1216;-2.9147,-1.4337,2.9627;-4.0074,-2.7993,3.2129;-4.4463,-1.096,4.4513;-5.5214,-1.3092,4.5727;-4.3093,-.004,4.4554;-3.7227,-1.7046,5.6213;-1.8608,-1.5936,7.3372;-1.3394,-2.3307,6.6979;-2.278,-2.1876,8.1721;-.8457,-.5838,7.8713;-1.3547,.1489,8.5257;-.4308,-.0048,7.0254;.2846,-1.2483,8.6573;.8497,-1.9204,7.9827;-.1606,-1.8992,9.4331;1.254,-.2721,9.3302;1.9746,-.8534,9.9334;.6944,.3578,10.0479;2.0241,.6245,8.3615;1.3543,1.3107,7.8148;2.7638,1.2443,8.8976;2.5699,.022,7.6126;-3.9309,-2.9611,5.8427;-4.2099,-3.005,6.9421;-2.9789,-.9566,6.535;-2.8787,.1117,6.3086;-5.3115,1.7787,7.7928;-5.3142,1.3637,6.7696;-5.2306,2.8751,7.7006;-6.2914,1.5515,8.25;-4.1626,1.2192,8.6306;-3.2082,1.4046,8.1092;-4.0985,1.7808,9.5793;-4.2847,-.2648,8.9804;-5.1172,-.3988,9.7001;-3.3829,-.6266,9.5025;-4.6168,-1.2288,7.8626;-4.548,-2.4772,8.0991;-5.4243,-.8759,7.1866;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262548367524</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">0.009196408791 0.002018238975 0.034795525288 0.008421841687</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">-0.125221454 -0.009595593 0.000228690 0.000306914 0.000471043 0.000538980 0.000916239 0.001086416 0.001349202 0.001822147 0.002137204 0.003104302 0.003729496 0.004384597 0.005267222 0.006545971 0.006778477 0.007985394 0.010302068 0.010873165 0.012202169 0.012756650 0.014537574 0.015522705 0.017144305 0.020342980 0.022501289 0.025434477 0.027413486 0.029931020 0.031855300 0.033290061 0.039423603 0.041293305 0.044015974 0.045504004 0.046560874 0.047095030 0.048317643 0.052371301 0.053019634 0.053274494 0.054728932 0.056788382 0.057591012 0.059391318 0.060374636 0.063040228 0.067155811 0.069639389 0.069929979 0.073490142 0.075349173 0.077260064 0.078073478 0.079712119 0.082558255 0.083192518 0.092721926 0.095403503 0.097472353 0.101251036 0.107263540 0.110307486 0.111636507 0.112931532 0.114391028 0.115760841 0.119603706 0.125840738 0.130236130 0.135449130 0.140005048 0.144560886 0.148964959 0.150922335 0.159920743 0.163114079 0.164501387 0.171386703 0.173785135 0.181662306 0.185622141 0.194317313 0.203203955 0.206830486 0.211659636 0.220966987 0.229028755 0.237922298 0.243411426 0.278387798 0.300356846 0.322708790 0.350009922 0.380925568 0.400071197 0.427535331 0.485570978 0.526113462 0.545284496 0.605524631 0.618575544 0.632684393 0.672908988 0.730760365 0.757342108 0.768741856 0.770244962 0.773846682 0.777501382 0.786135321 0.797540044 0.798385788 0.801342645 0.802115977 0.826894877 0.839092085 0.844782524 0.852850684 0.857691366 0.860610719 0.879611144 0.899148291 0.903990176 0.910595450 0.912705444 0.922734275 0.925633895 0.929803242 0.943550427 0.987014043 1.061984218 1.075924027 1.297244736</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">45</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.79316085" y3="0.2285477" z3="1.63108961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.33547391" y3="0.46624822" z3="0.70159875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.7559397" y3="0.59337399" z3="1.51421531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.25912216" y3="0.81718189" z3="2.45532732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.81625998" y3="-1.26643022" z3="1.91669151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.45083967" y3="-1.81654566" z3="1.01665142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.85295248" y3="-1.60031147" z3="2.05619425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.98065594" y3="-1.70429429" z3="3.12094426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.91443716" y3="-1.44669919" z3="2.9494475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.02861683" y3="-2.80445347" z3="3.21462659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.44098574" y3="-1.0948304" z3="4.44749472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.52553044" y3="-1.29515724" z3="4.58037846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.29382319" y3="-0.00144022" z3="4.44714012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.71730209" y3="-1.70398137" z3="5.61681727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.85578818" y3="-1.59356833" z3="7.3329431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.33158361" y3="-2.32748978" z3="6.69230235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.27400504" y3="-2.19115711" z3="8.16465589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.8432011" y3="-0.58457387" z3="7.87345361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.35439146" y3="0.14418096" z3="8.53045928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42783364" y3="-0.00085554" z3="7.03098395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.2872911" y3="-1.25038645" z3="8.65828317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.85670564" y3="-1.91604751" z3="7.98082728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15743502" y3="-1.90784714" z3="9.42853613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.2513939" y3="-0.2753061" z3="9.34035434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.97384514" y3="-0.85811775" z3="9.93992832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.68791354" y3="0.34609306" z3="10.06235792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.01857938" y3="0.63289571" z3="8.3802748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.34620894" y3="1.32068927" z3="7.83865122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.75488315" y3="1.25136053" z3="8.92206324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.56779841" y3="0.03929424" z3="7.62681921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.92648603" y3="-2.96040663" z3="5.83812343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.20567354" y3="-3.00381106" z3="6.9368818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.97344732" y3="-0.95605712" z3="6.53051937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.87256816" y3="0.11131893" z3="6.30382639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.30352371" y3="1.77988837" z3="7.78845117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.30486441" y3="1.36518711" z3="6.7651694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.22152568" y3="2.87614859" z3="7.69685226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.28437985" y3="1.55330609" z3="8.24405741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.15642975" y3="1.21906282" z3="8.6279411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.20095829" y3="1.40381535" z3="8.10806227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.09321329" y3="1.78032165" z3="9.57685819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.28050256" y3="-0.26486391" z3="8.97687705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.1140374" y3="-0.39827138" z3="9.69546103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.37988982" y3="-0.62796203" z3="9.50011823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.61235585" y3="-1.22790216" z3="7.85849421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.54386007" y3="-2.47643758" z3="8.09411471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.41904931" y3="-0.87437221" z3="7.18203291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.7932,.2285,1.6311;-5.3355,.4662,.7016;-3.7559,.5934,1.5142;-5.2591,.8172,2.4553;-4.8163,-1.2664,1.9167;-4.4508,-1.8165,1.0167;-5.853,-1.6003,2.0562;-3.9807,-1.7043,3.1209;-2.9144,-1.4467,2.9494;-4.0286,-2.8045,3.2146;-4.441,-1.0948,4.4475;-5.5255,-1.2952,4.5804;-4.2938,-.0014,4.4471;-3.7173,-1.704,5.6168;-1.8558,-1.5936,7.3329;-1.3316,-2.3275,6.6923;-2.274,-2.1912,8.1647;-.8432,-.5846,7.8735;-1.3544,.1442,8.5305;-.4278,-.0009,7.031;.2873,-1.2504,8.6583;.8567,-1.916,7.9808;-.1574,-1.9078,9.4285;1.2514,-.2753,9.3404;1.9738,-.8581,9.9399;.6879,.3461,10.0624;2.0186,.6329,8.3803;1.3462,1.3207,7.8387;2.7549,1.2514,8.9221;2.5678,.0393,7.6268;-3.9265,-2.9604,5.8381;-4.2057,-3.0038,6.9369;-2.9734,-.9561,6.5305;-2.8726,.1113,6.3038;-5.3035,1.7799,7.7885;-5.3049,1.3652,6.7652;-5.2215,2.8761,7.6969;-6.2844,1.5533,8.2441;-4.1564,1.2191,8.6279;-3.201,1.4038,8.1081;-4.0932,1.7803,9.5769;-4.2805,-.2649,8.9769;-5.114,-.3983,9.6955;-3.3799,-.628,9.5001;-4.6124,-1.2279,7.8585;-4.5439,-2.4764,8.0941;-5.419,-.8744,7.182;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262404909704</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">0.018480570208 0.003011475969 0.039245802414 0.008421713625</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">-0.125228752 -0.015016409 0.000227946 0.000307688 0.000472042 0.000538975 0.000927378 0.001087729 0.001393310 0.001826465 0.002139773 0.003392517 0.003872971 0.004385651 0.005276365 0.006600412 0.006833368 0.008005130 0.010310641 0.010927287 0.012211572 0.012760576 0.014532184 0.015551529 0.017165302 0.020329007 0.022490818 0.025440433 0.027416379 0.029931056 0.031855790 0.033289857 0.039426232 0.041295549 0.044024150 0.045555065 0.046668408 0.047099848 0.048325796 0.052381576 0.053020608 0.053275361 0.055096363 0.056791839 0.057590972 0.059426016 0.060434737 0.063059759 0.067155316 0.069708160 0.070571015 0.073538653 0.075349638 0.077246901 0.078075804 0.079723422 0.082595465 0.083341030 0.093166556 0.095465878 0.097510243 0.103839395 0.107377642 0.110431386 0.111928882 0.112993820 0.114428956 0.116337002 0.119922695 0.126796442 0.130260262 0.135551768 0.140111425 0.144668031 0.150908752 0.157547779 0.160342493 0.163612861 0.169914551 0.173768131 0.176759428 0.182292608 0.186739409 0.195820753 0.203293597 0.206976331 0.212153719 0.221149653 0.229077538 0.237846519 0.244045871 0.278383242 0.300356876 0.322867007 0.350008982 0.381077219 0.400071140 0.427569369 0.485589138 0.526114786 0.545341572 0.605542429 0.618710650 0.632748672 0.672939610 0.733502291 0.757386402 0.768894721 0.770276358 0.773855024 0.777610514 0.792833726 0.797546346 0.798410675 0.802099695 0.804245458 0.826894947 0.839097594 0.844880875 0.853780032 0.860271056 0.862646569 0.879612558 0.899859746 0.903992930 0.910720046 0.919498210 0.924765940 0.928902312 0.932372044 0.952286442 0.989011713 1.062031557 1.075933043 1.297244506</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">46</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.79224328" y3="0.23107027" z3="1.63065066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.34720297" y3="0.46607295" z3="0.70433293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.75285783" y3="0.58778698" z3="1.49945204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.25284528" y3="0.8118581" z3="2.43993388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.83138051" y3="-1.2761172" z3="1.9124065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.47440493" y3="-1.81855666" z3="1.02737464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.89219828" y3="-1.59173869" z3="2.07973752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.98920602" y3="-1.71459478" z3="3.1143551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.92852148" y3="-1.46295575" z3="2.93694837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.04627373" y3="-2.81326562" z3="3.21703188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.43673789" y3="-1.08600983" z3="4.44821534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.51746632" y3="-1.27711798" z3="4.5852251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.2769074" y3="0.00660855" z3="4.4418329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.71154393" y3="-1.70270856" z3="5.61377763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.85049878" y3="-1.59412709" z3="7.32981401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.32394386" y3="-2.32474365" z3="6.68741591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.26924529" y3="-2.19523013" z3="8.15842515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.8410705" y3="-0.58531594" z3="7.87526079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.35470159" y3="0.13960345" z3="8.53449718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42638914" y3="0.00255266" z3="7.0357371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29003015" y3="-1.25186723" z3="8.6583102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.86351929" y3="-1.91122981" z3="7.97824735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15379446" y3="-1.91561419" z3="9.423375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.24854607" y3="-0.27771564" z3="9.34870694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.9732092" y3="-0.86185054" z3="9.94423797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.68124467" y3="0.33519178" z3="10.07492852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.01185612" y3="0.64170881" z3="8.39671443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.33649662" y3="1.33086737" z3="7.86060496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.74487302" y3="1.25899448" z3="8.94387011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.56436515" y3="0.05689472" z3="7.63889038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.92052567" y3="-2.9601648" z3="5.83232125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.20161342" y3="-3.00373936" z3="6.93269578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.96776893" y3="-0.95623648" z3="6.52805265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.86670047" y3="0.11027183" z3="6.29943993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.29638899" y3="1.77979292" z3="7.78362918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.29631935" y3="1.36500634" z3="6.76044655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.21348946" y3="2.87593541" z3="7.69204723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.2781609" y3="1.55400834" z3="8.23764027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.1510192" y3="1.2181488" z3="8.62488799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.19453098" y3="1.40237171" z3="8.10656079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.08902614" y3="1.77934735" z3="9.57394354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.27676731" y3="-0.26580357" z3="8.97350726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.11145581" y3="-0.39827175" z3="9.69088582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.37725594" y3="-0.62965002" z3="9.49797098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.60754851" y3="-1.22838038" z3="7.85417021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.53945003" y3="-2.47747889" z3="8.08874607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.41416971" y3="-0.87427099" z3="7.17809584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.7922,.2311,1.6307;-5.3472,.4661,.7043;-3.7529,.5878,1.4995;-5.2528,.8119,2.4399;-4.8314,-1.2761,1.9124;-4.4744,-1.8186,1.0274;-5.8922,-1.5917,2.0797;-3.9892,-1.7146,3.1144;-2.9285,-1.463,2.9369;-4.0463,-2.8133,3.217;-4.4367,-1.086,4.4482;-5.5175,-1.2771,4.5852;-4.2769,.0066,4.4418;-3.7115,-1.7027,5.6138;-1.8505,-1.5941,7.3298;-1.3239,-2.3247,6.6874;-2.2692,-2.1952,8.1584;-.8411,-.5853,7.8753;-1.3547,.1396,8.5345;-.4264,.0026,7.0357;.29,-1.2519,8.6583;.8635,-1.9112,7.9782;-.1538,-1.9156,9.4234;1.2485,-.2777,9.3487;1.9732,-.8619,9.9442;.6812,.3352,10.0749;2.0119,.6417,8.3967;1.3365,1.3309,7.8606;2.7449,1.259,8.9439;2.5644,.0569,7.6389;-3.9205,-2.9602,5.8323;-4.2016,-3.0037,6.9327;-2.9678,-.9562,6.5281;-2.8667,.1103,6.2994;-5.2964,1.7798,7.7836;-5.2963,1.365,6.7604;-5.2135,2.8759,7.692;-6.2782,1.554,8.2376;-4.151,1.2181,8.6249;-3.1945,1.4024,8.1066;-4.089,1.7793,9.5739;-4.2768,-.2658,8.9735;-5.1115,-.3983,9.6909;-3.3773,-.6297,9.498;-4.6075,-1.2284,7.8542;-4.5395,-2.4775,8.0887;-5.4142,-.8743,7.1781;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262432417182</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">0.017848954952 0.002750514004 0.030201171783 0.008421625251</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">-0.125237409 -0.010979982 0.000247525 0.000311139 0.000509857 0.000539039 0.000928726 0.001088432 0.001407566 0.001836507 0.002139804 0.003492197 0.004010015 0.004385608 0.005314683 0.006708521 0.007012523 0.008010226 0.010392314 0.011081495 0.012465651 0.012849543 0.015015277 0.015572916 0.017392633 0.020561981 0.022746544 0.025441526 0.027463928 0.029931485 0.031859577 0.033292384 0.039432304 0.041307341 0.044028735 0.045614065 0.046842178 0.047107057 0.048341868 0.052404910 0.053023954 0.053275192 0.055096232 0.056805834 0.057601087 0.059675583 0.060434879 0.063088428 0.067159452 0.069762047 0.070931369 0.073891239 0.075353971 0.077535365 0.078078780 0.079731454 0.082607935 0.083428478 0.093332869 0.095500612 0.097541212 0.105166499 0.107440470 0.110497124 0.111966120 0.113007193 0.114428144 0.116560134 0.120144260 0.126766049 0.130345558 0.135588493 0.140142283 0.144671707 0.150921876 0.158441689 0.160419306 0.163650502 0.170343834 0.173789899 0.179341299 0.183112807 0.190750144 0.201446575 0.203366037 0.207815018 0.212844851 0.221327069 0.229635151 0.239829693 0.252493356 0.278554160 0.300360110 0.322917674 0.350007916 0.381078402 0.400072311 0.427598245 0.485595799 0.526124786 0.545453540 0.605585035 0.618990422 0.632854271 0.672940401 0.736091746 0.757412724 0.768977710 0.770301641 0.773858701 0.777640587 0.794954025 0.797550389 0.798439657 0.802104148 0.809418236 0.826894970 0.839097323 0.844880218 0.854176625 0.860270021 0.862844629 0.879612786 0.900058333 0.903994680 0.910731606 0.919932638 0.925024607 0.929321990 0.935661232 0.975264324 0.997404789 1.062349997 1.076015507 1.297263875</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">47</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.80697098" y3="0.22232942" z3="1.62153294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.36024264" y3="0.46481207" z3="0.70017076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.76964592" y3="0.56972729" z3="1.49067561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.25740546" y3="0.81764748" z3="2.43597352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.85338273" y3="-1.27493423" z3="1.9192015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.5046061" y3="-1.83076687" z3="1.02798938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.88862665" y3="-1.59297991" z3="2.07329492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.0063284" y3="-1.71692713" z3="3.11327791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.94389047" y3="-1.47419256" z3="2.92605881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.06304056" y3="-2.80985318" z3="3.21562179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.43421786" y3="-1.08455765" z3="4.44512623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.51644828" y3="-1.26606867" z3="4.59048659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.27225885" y3="0.00223332" z3="4.43790326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.70581274" y3="-1.69971466" z3="5.60893859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.84390366" y3="-1.59440243" z3="7.32569077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.31454718" y3="-2.32140732" z3="6.68141654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.26367784" y3="-2.1996554" z3="8.15107631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.83728426" y3="-0.58604661" z3="7.87781722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.3531542" y3="0.13473414" z3="8.53985231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42221889" y3="0.00702094" z3="7.041806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29362456" y3="-1.25441628" z3="8.65945424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.87154221" y3="-1.90649683" z3="7.97593552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15053176" y3="-1.92577045" z3="9.41825117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.24635735" y3="-0.28159012" z3="9.36035449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.97280324" y3="-0.86740968" z3="9.95194707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.67474802" y3="0.32210418" z3="10.09106914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.00673522" y3="0.65021784" z3="8.41757956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.32878328" y3="1.34102521" z3="7.88696892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.73622849" y3="1.2660064" z3="8.97187929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.56277918" y3="0.07497027" z3="7.65486304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91600457" y3="-2.95645549" z3="5.82720398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.19708205" y3="-3.00195155" z3="6.92694313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.96030931" y3="-0.95483788" z3="6.52376042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.85822236" y3="0.1136514" z3="6.29860297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.28649305" y3="1.78177557" z3="7.77868878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.28516088" y3="1.36731844" z3="6.75528998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.20192669" y3="2.8779107" z3="7.68758363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.26932751" y3="1.55719518" z3="8.23092439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.14338606" y3="1.21834871" z3="8.62190351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.18583543" y3="1.40148392" z3="8.10527433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.08240606" y3="1.77907342" z3="9.57133075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.27162213" y3="-0.26565369" z3="8.96961376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.10817605" y3="-0.39765101" z3="9.68511255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.37382587" y3="-0.63106112" z3="9.49597045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.60132881" y3="-1.22724014" z3="7.84919958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.53473114" y3="-2.4761258" z3="8.08343459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.40705218" y3="-0.87208194" z3="7.17230162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.807,.2223,1.6215;-5.3602,.4648,.7002;-3.7696,.5697,1.4907;-5.2574,.8176,2.436;-4.8534,-1.2749,1.9192;-4.5046,-1.8308,1.028;-5.8886,-1.593,2.0733;-4.0063,-1.7169,3.1133;-2.9439,-1.4742,2.9261;-4.063,-2.8099,3.2156;-4.4342,-1.0846,4.4451;-5.5164,-1.2661,4.5905;-4.2723,.0022,4.4379;-3.7058,-1.6997,5.6089;-1.8439,-1.5944,7.3257;-1.3145,-2.3214,6.6814;-2.2637,-2.1997,8.1511;-.8373,-.586,7.8778;-1.3532,.1347,8.5399;-.4222,.007,7.0418;.2936,-1.2544,8.6595;.8715,-1.9065,7.9759;-.1505,-1.9258,9.4183;1.2464,-.2816,9.3604;1.9728,-.8674,9.9519;.6747,.3221,10.0911;2.0067,.6502,8.4176;1.3288,1.341,7.887;2.7362,1.266,8.9719;2.5628,.075,7.6549;-3.916,-2.9565,5.8272;-4.1971,-3.002,6.9269;-2.9603,-.9548,6.5238;-2.8582,.1137,6.2986;-5.2865,1.7818,7.7787;-5.2852,1.3673,6.7553;-5.2019,2.8779,7.6876;-6.2693,1.5572,8.2309;-4.1434,1.2183,8.6219;-3.1858,1.4015,8.1053;-4.0824,1.7791,9.5713;-4.2716,-.2657,8.9696;-5.1082,-.3977,9.6851;-3.3738,-.6311,9.496;-4.6013,-1.2272,7.8492;-4.5347,-2.4761,8.0834;-5.4071,-.8721,7.1723;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262503109343</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">0.016680061124 0.002219442978 0.034095811758 0.008421662286</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">-0.125235393 -0.009627964 0.000244288 0.000317179 0.000538751 0.000564535 0.000929701 0.001088384 0.001408457 0.001845443 0.002139829 0.003494934 0.004007245 0.004389905 0.005323713 0.006748390 0.007168458 0.008013989 0.010401360 0.011456179 0.012601435 0.013005342 0.015540837 0.016053984 0.017518828 0.020949045 0.023536703 0.025594124 0.027453884 0.029931477 0.031861637 0.033295070 0.039433706 0.041313455 0.044027015 0.045625134 0.046959536 0.047130572 0.048355460 0.052418198 0.053024933 0.053276260 0.055170086 0.056811620 0.057606075 0.059742123 0.060434110 0.063140513 0.067162849 0.069809342 0.071150444 0.074341813 0.075362100 0.077763853 0.078090301 0.079740980 0.082625499 0.083788480 0.093990481 0.095936329 0.097537498 0.105930337 0.107458552 0.110536009 0.111964605 0.113008887 0.114471500 0.117016020 0.120484733 0.127704533 0.130575130 0.135624235 0.140155454 0.144670939 0.150959768 0.158417188 0.163271707 0.163672401 0.170334481 0.173791318 0.179350736 0.183093423 0.191123956 0.202564694 0.203366990 0.208704077 0.212954789 0.221401773 0.229749061 0.240584956 0.264690681 0.279191702 0.300368523 0.323492173 0.350038145 0.381252144 0.400072482 0.427603894 0.485596821 0.526125729 0.545470245 0.605597768 0.619040348 0.632879092 0.672937653 0.736159123 0.757413805 0.768988062 0.770303899 0.773859173 0.777645405 0.795005739 0.797550409 0.798439207 0.802104084 0.811417585 0.826895383 0.839106509 0.844904937 0.854615781 0.860512904 0.867160511 0.879618606 0.900062426 0.903996822 0.910731584 0.920139134 0.925047076 0.929325853 0.936144304 0.982389659 1.012046070 1.062719803 1.076121232 1.297325343</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">48</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.81407586" y3="0.21785398" z3="1.6210239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.38280906" y3="0.45941375" z3="0.7042998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.76875879" y3="0.55703632" z3="1.47057853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.24668412" y3="0.8192192" z3="2.44591248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.86178742" y3="-1.27687237" z3="1.91641594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.52914912" y3="-1.83795883" z3="1.0228691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.92272246" y3="-1.5793272" z3="2.10013818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.01154988" y3="-1.71727201" z3="3.11046436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.94550705" y3="-1.48442335" z3="2.91235848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.08382036" y3="-2.81686663" z3="3.22300815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.43053349" y3="-1.08260361" z3="4.44059835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.5132851" y3="-1.255754" z3="4.5938868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.2536689" y3="0.00942119" z3="4.4259895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.70183309" y3="-1.69812161" z3="5.6042613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.83926303" y3="-1.59509454" z3="7.32185916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.30711427" y3="-2.31918464" z3="6.67664912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25949278" y3="-2.20335187" z3="8.14457528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.83504366" y3="-0.58720353" z3="7.87954166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.3529528" y3="0.12976134" z3="8.54396329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.41997109" y3="0.01024432" z3="7.04671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29660921" y3="-1.25623645" z3="8.65987194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.87890289" y3="-1.9016114" z3="7.97385047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.14650991" y3="-1.93389212" z3="9.41318791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.24357343" y3="-0.28422299" z3="9.36926541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.97239939" y3="-0.87079754" z3="9.95729998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.66809199" y3="0.31087262" z3="10.1038049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.00011374" y3="0.65872898" z3="8.43489169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.31904615" y3="1.35047978" z3="7.90938715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.72611238" y3="1.27340641" z3="8.99428269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55948134" y3="0.09251319" z3="7.66800204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.9131254" y3="-2.95492602" z3="5.82216441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.1933063" y3="-3.00120263" z3="6.92172612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.9554815" y3="-0.95452005" z3="6.519791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.85214888" y3="0.1134366" z3="6.29557494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.27867304" y3="1.78162994" z3="7.77226581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.27584353" y3="1.36643574" z3="6.74922131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.19263869" y3="2.8775226" z3="7.68058708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.26270432" y3="1.55850806" z3="8.22266629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.13786246" y3="1.21752672" z3="8.61810626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.17908037" y3="1.39924211" z3="8.10330603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.07811032" y3="1.77869392" z3="9.56724326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.26831918" y3="-0.2660139" z3="8.96623504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.10641963" y3="-0.39686653" z3="9.68001579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.37199276" y3="-0.63245352" z3="9.49435167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.59724404" y3="-1.22721672" z3="7.8457332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.53015107" y3="-2.47635143" z3="8.07937475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.40218084" y3="-0.87226398" z3="7.16804133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.8141,.2179,1.621;-5.3828,.4594,.7043;-3.7688,.557,1.4706;-5.2467,.8192,2.4459;-4.8618,-1.2769,1.9164;-4.5291,-1.838,1.0229;-5.9227,-1.5793,2.1001;-4.0115,-1.7173,3.1105;-2.9455,-1.4844,2.9124;-4.0838,-2.8169,3.223;-4.4305,-1.0826,4.4406;-5.5133,-1.2558,4.5939;-4.2537,.0094,4.426;-3.7018,-1.6981,5.6043;-1.8393,-1.5951,7.3219;-1.3071,-2.3192,6.6766;-2.2595,-2.2034,8.1446;-.835,-.5872,7.8795;-1.353,.1298,8.544;-.42,.0102,7.0467;.2966,-1.2562,8.6599;.8789,-1.9016,7.9739;-.1465,-1.9339,9.4132;1.2436,-.2842,9.3693;1.9724,-.8708,9.9573;.6681,.3109,10.1038;2.0001,.6587,8.4349;1.319,1.3505,7.9094;2.7261,1.2734,8.9943;2.5595,.0925,7.668;-3.9131,-2.9549,5.8222;-4.1933,-3.0012,6.9217;-2.9555,-.9545,6.5198;-2.8521,.1134,6.2956;-5.2787,1.7816,7.7723;-5.2758,1.3664,6.7492;-5.1926,2.8775,7.6806;-6.2627,1.5585,8.2227;-4.1379,1.2175,8.6181;-3.1791,1.3992,8.1033;-4.0781,1.7787,9.5672;-4.2683,-.266,8.9662;-5.1064,-.3969,9.68;-3.372,-.6325,9.4944;-4.5972,-1.2272,7.8457;-4.5302,-2.4764,8.0794;-5.4022,-.8723,7.168;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262469519453</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">0.013908182857 0.002391473583 0.033067506058 0.008421916801</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">-0.125241127 -0.009163881 0.000246207 0.000319502 0.000538718 0.000570780 0.000929836 0.001089497 0.001408208 0.001846295 0.002140737 0.003497733 0.004019275 0.004392507 0.005323175 0.006758124 0.007183098 0.008015944 0.010400230 0.011537937 0.012629424 0.013028609 0.015547711 0.016810262 0.017515979 0.021086538 0.023889308 0.025892067 0.027524023 0.029931814 0.031861427 0.033294971 0.039434671 0.041313183 0.044055577 0.045640782 0.046947316 0.047125409 0.048353314 0.052416540 0.053024298 0.053277318 0.055342158 0.056805911 0.057605595 0.059736149 0.060514519 0.063212668 0.067161956 0.069848079 0.071145514 0.074432187 0.075365585 0.077749426 0.078087890 0.079890361 0.082630717 0.084109283 0.094384810 0.096951379 0.097678549 0.106155836 0.107457689 0.110540021 0.111978458 0.113034489 0.114487884 0.117417223 0.120769108 0.129173575 0.131501344 0.135705064 0.140168333 0.144674330 0.150987353 0.158455902 0.163650341 0.168773705 0.171010251 0.173790389 0.180915052 0.183698926 0.191104990 0.202627196 0.203444548 0.209330264 0.212996221 0.221421374 0.229745027 0.240707494 0.270620960 0.280283235 0.300387651 0.324624075 0.350326184 0.382016050 0.400076620 0.427803013 0.485609079 0.526125698 0.545469371 0.605597483 0.619039923 0.632886919 0.673166665 0.736801915 0.757420566 0.768996105 0.770310505 0.773859247 0.777645879 0.796328027 0.797557847 0.798468642 0.802106545 0.812027109 0.826896436 0.839107611 0.844914797 0.854682610 0.860565585 0.878281817 0.879759823 0.900277625 0.904026163 0.910749415 0.920644975 0.925048652 0.929385042 0.941953631 0.983994865 1.021840354 1.062873526 1.076258689 1.297384191</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">49</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.82268541" y3="0.21808088" z3="1.61895627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.39170598" y3="0.45520065" z3="0.70532311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.78144902" y3="0.55096024" z3="1.45996202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.24848064" y3="0.81572411" z3="2.43539658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.88788892" y3="-1.28032935" z3="1.92351094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.56221663" y3="-1.84289099" z3="1.03213313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.93130152" y3="-1.57787843" z3="2.09980325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.02355121" y3="-1.72759398" z3="3.10603126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.96230924" y3="-1.50125426" z3="2.90166664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.09800824" y3="-2.81985102" z3="3.21798921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.4233125" y3="-1.07421575" z3="4.44141262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.50922119" y3="-1.2350724" z3="4.60384874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.24262688" y3="0.01055829" z3="4.42148538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.69443818" y3="-1.69612503" z3="5.60146698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.83346307" y3="-1.59506228" z3="7.31845129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.29960793" y3="-2.3159886" z3="6.67109968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25489272" y3="-2.20696493" z3="8.13789496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.83170187" y3="-0.58818036" z3="7.88167418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.35179562" y3="0.124757" z3="8.54867441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.41686464" y3="0.01369638" z3="7.05206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.300259" y3="-1.25859676" z3="8.66026459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.8871166" y3="-1.89669771" z3="7.97134262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.14210871" y3="-1.94347081" z3="9.40752347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.24104701" y3="-0.28777816" z3="9.37953319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.97207614" y3="-0.87554296" z3="9.96358322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.66118971" y3="0.29777396" z3="10.11838943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.99363034" y3="0.66752595" z3="8.45447843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.30937713" y3="1.3603027" z3="7.93457078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.71578032" y3="1.28109153" z3="9.02029733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55689961" y3="0.11120258" z3="7.68312885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.90665268" y3="-2.95348551" z3="5.81624708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.18887314" y3="-2.99955528" z3="6.9170464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.94893117" y3="-0.95332012" z3="6.51719188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.84494149" y3="0.11326114" z3="6.29093108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.26901898" y3="1.78214465" z3="7.76526293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.26412861" y3="1.36609541" z3="6.74253526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.18109828" y3="2.87783329" z3="7.67284664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.25454248" y3="1.56087015" z3="8.21336706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.13116504" y3="1.21711378" z3="8.61446317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.17073128" y3="1.39754442" z3="8.10214806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.07325335" y3="1.77863341" z3="9.56359755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.26439813" y3="-0.26632207" z3="8.96266385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.10415305" y3="-0.39565684" z3="9.67471524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.36966164" y3="-0.63396824" z3="9.49259098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.59192768" y3="-1.22695601" z3="7.84093376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.52491728" y3="-2.47677311" z3="8.07321589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.3968355" y3="-0.8715023" z3="7.16364246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.8227,.2181,1.619;-5.3917,.4552,.7053;-3.7814,.551,1.46;-5.2485,.8157,2.4354;-4.8879,-1.2803,1.9235;-4.5622,-1.8429,1.0321;-5.9313,-1.5779,2.0998;-4.0236,-1.7276,3.106;-2.9623,-1.5013,2.9017;-4.098,-2.8199,3.218;-4.4233,-1.0742,4.4414;-5.5092,-1.2351,4.6038;-4.2426,.0106,4.4215;-3.6944,-1.6961,5.6015;-1.8335,-1.5951,7.3185;-1.2996,-2.316,6.6711;-2.2549,-2.207,8.1379;-.8317,-.5882,7.8817;-1.3518,.1248,8.5487;-.4169,.0137,7.0521;.3003,-1.2586,8.6603;.8871,-1.8967,7.9713;-.1421,-1.9435,9.4075;1.241,-.2878,9.3795;1.9721,-.8755,9.9636;.6612,.2978,10.1184;1.9936,.6675,8.4545;1.3094,1.3603,7.9346;2.7158,1.2811,9.0203;2.5569,.1112,7.6831;-3.9067,-2.9535,5.8162;-4.1889,-2.9996,6.917;-2.9489,-.9533,6.5172;-2.8449,.1133,6.2909;-5.269,1.7821,7.7653;-5.2641,1.3661,6.7425;-5.1811,2.8778,7.6728;-6.2545,1.5609,8.2134;-4.1312,1.2171,8.6145;-3.1707,1.3975,8.1021;-4.0733,1.7786,9.5636;-4.2644,-.2663,8.9627;-5.1042,-.3957,9.6747;-3.3697,-.634,9.4926;-4.5919,-1.227,7.8409;-4.5249,-2.4768,8.0732;-5.3968,-.8715,7.1636;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262516888262</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">0.012010742297 0.001993304624 0.026038775891 0.008420817736</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">-0.125247725 -0.007072887 0.000243498 0.000320213 0.000538730 0.000578021 0.000935240 0.001091638 0.001413007 0.001847729 0.002140768 0.003499697 0.004041995 0.004394015 0.005324916 0.006757038 0.007188399 0.008035807 0.010400600 0.011558695 0.012626802 0.013053592 0.015586872 0.017014386 0.017555099 0.021096842 0.023901119 0.026004880 0.027598990 0.029932208 0.031862282 0.033295019 0.039440769 0.041313109 0.044118085 0.045719149 0.047045848 0.047162450 0.048360163 0.052423860 0.053024856 0.053277382 0.055341016 0.056806966 0.057612526 0.059736234 0.060968302 0.063305798 0.067164551 0.069914480 0.071340546 0.074428521 0.075365350 0.077786860 0.078088506 0.079942147 0.082632051 0.084115614 0.094435415 0.097161457 0.098186520 0.106217655 0.107558719 0.110564740 0.112055495 0.113107298 0.114508622 0.117748962 0.120906495 0.129652061 0.132809381 0.135869533 0.140182371 0.144681472 0.150996295 0.158466545 0.163650023 0.170109595 0.173734260 0.173942519 0.182200642 0.186670594 0.191108852 0.202676911 0.203530763 0.210355833 0.213141860 0.221549469 0.229833285 0.240682679 0.271192800 0.280616174 0.300419329 0.325170325 0.350800898 0.383049480 0.400092660 0.428224464 0.485643256 0.526127355 0.545485572 0.605600386 0.619051375 0.632885760 0.674050190 0.739084425 0.757436121 0.769018978 0.770333660 0.773859964 0.777646528 0.797173255 0.797580369 0.798547001 0.802114149 0.813561586 0.826901541 0.839108257 0.844925659 0.854720416 0.860571888 0.879583907 0.885497269 0.900818197 0.904064643 0.910801031 0.920739633 0.925071667 0.929432672 0.951108130 0.985013504 1.027255662 1.062921830 1.076365112 1.297393044</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">50</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.82972409" y3="0.20931749" z3="1.60930635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.40420772" y3="0.45790583" z3="0.70164958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.79116485" y3="0.53288788" z3="1.44944105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.24151719" y3="0.83291046" z3="2.43585549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.89979073" y3="-1.28458087" z3="1.92281752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.58573926" y3="-1.85575547" z3="1.03217634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.95565054" y3="-1.57236504" z3="2.1206266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.03897198" y3="-1.72598956" z3="3.10631529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.97518446" y3="-1.50728142" z3="2.88861892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.11857833" y3="-2.81992191" z3="3.22809496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.42574702" y3="-1.07446787" z3="4.43842067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.50487076" y3="-1.23018894" z3="4.60402146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.23387254" y3="0.01223381" z3="4.41651278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.69001419" y3="-1.69477776" z3="5.59638338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.82767646" y3="-1.5957644" z3="7.31477885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.29125695" y3="-2.31383212" z3="6.6664132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24992247" y3="-2.21030592" z3="8.13172436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.82843579" y3="-0.58921729" z3="7.88353346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.35041756" y3="0.11961339" z3="8.55349115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.4139658" y3="0.01752952" z3="7.05716834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.30424683" y3="-1.2608654" z3="8.66004184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.89568012" y3="-1.89110574" z3="7.9676367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.13734033" y3="-1.9535998" z3="9.40086587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.23869128" y3="-0.29124236" z3="9.38937077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.97228363" y3="-0.88014092" z3="9.96905634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.65455617" y3="0.28439159" z3="10.13276911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.98691403" y3="0.67686492" z3="8.47385988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.29915932" y3="1.37031191" z3="7.95945997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.70475983" y3="1.28958698" z3="9.04633611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55430264" y3="0.13088404" z3="7.69800093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.90159326" y3="-2.95165133" z3="5.81218096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.18380124" y3="-2.99919604" z3="6.91245739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.94251386" y3="-0.95342804" z3="6.5127256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.83848604" y3="0.11559054" z3="6.29030944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.2590593" y3="1.78221871" z3="7.75754727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.25172619" y3="1.36513061" z3="6.73519196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.16930126" y3="2.87774868" z3="7.66431726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.24623543" y3="1.56274978" z3="8.20295758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.12446922" y3="1.21640717" z3="8.61060307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.16226443" y3="1.39590373" z3="8.10122705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.06920851" y3="1.77814184" z3="9.55988114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.25993566" y3="-0.26696858" z3="8.95846656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.10153574" y3="-0.395683" z3="9.66870422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.36681409" y3="-0.63571047" z3="9.49036619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.58632332" y3="-1.22728375" z3="7.83639682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.52031353" y3="-2.47622855" z3="8.06922585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.3904478" y3="-0.87143906" z3="7.15804621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.8297,.2093,1.6093;-5.4042,.4579,.7016;-3.7912,.5329,1.4494;-5.2415,.8329,2.4359;-4.8998,-1.2846,1.9228;-4.5857,-1.8558,1.0322;-5.9557,-1.5724,2.1206;-4.039,-1.726,3.1063;-2.9752,-1.5073,2.8886;-4.1186,-2.8199,3.2281;-4.4257,-1.0745,4.4384;-5.5049,-1.2302,4.604;-4.2339,.0122,4.4165;-3.69,-1.6948,5.5964;-1.8277,-1.5958,7.3148;-1.2913,-2.3138,6.6664;-2.2499,-2.2103,8.1317;-.8284,-.5892,7.8835;-1.3504,.1196,8.5535;-.414,.0175,7.0572;.3042,-1.2609,8.66;.8957,-1.8911,7.9676;-.1373,-1.9536,9.4009;1.2387,-.2912,9.3894;1.9723,-.8801,9.9691;.6546,.2844,10.1328;1.9869,.6769,8.4739;1.2992,1.3703,7.9595;2.7048,1.2896,9.0463;2.5543,.1309,7.698;-3.9016,-2.9517,5.8122;-4.1838,-2.9992,6.9125;-2.9425,-.9534,6.5127;-2.8385,.1156,6.2903;-5.2591,1.7822,7.7575;-5.2517,1.3651,6.7352;-5.1693,2.8777,7.6643;-6.2462,1.5627,8.203;-4.1245,1.2164,8.6106;-3.1623,1.3959,8.1012;-4.0692,1.7781,9.5599;-4.2599,-.267,8.9585;-5.1015,-.3957,9.6687;-3.3668,-.6357,9.4904;-4.5863,-1.2273,7.8364;-4.5203,-2.4762,8.0692;-5.3904,-.8714,7.158;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262464863422</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">0.014089023390 0.002287434459 0.033245040247 0.008421861683</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">-0.125247346 -0.011956053 0.000244009 0.000322654 0.000538874 0.000596238 0.000940118 0.001092380 0.001420058 0.001855172 0.002142157 0.003504604 0.004122688 0.004401252 0.005326915 0.006769584 0.007205689 0.008048427 0.010399888 0.011800240 0.012646946 0.013228087 0.015617802 0.017001750 0.017591942 0.021098007 0.023898994 0.026028274 0.027628364 0.029933375 0.031862255 0.033294829 0.039442542 0.041312915 0.044147886 0.045747026 0.047041047 0.047147949 0.048357727 0.052423906 0.053025394 0.053277397 0.055491813 0.056808120 0.057618351 0.059734375 0.061484166 0.063442409 0.067172864 0.069984057 0.072365011 0.074539825 0.075365302 0.077792405 0.078091283 0.079949943 0.082631157 0.084264713 0.094432312 0.097159348 0.098237921 0.107123865 0.108969561 0.111021706 0.112597193 0.113874616 0.115032734 0.119560137 0.121224561 0.129854300 0.134173894 0.136299028 0.140221007 0.144699853 0.150996929 0.158805217 0.163665548 0.170716708 0.173726417 0.175789919 0.182410946 0.189361614 0.191537157 0.203375858 0.203822046 0.212709877 0.213991349 0.222159373 0.230289105 0.240863456 0.271125752 0.280591281 0.300496217 0.325425523 0.351199899 0.383800640 0.400114138 0.428653926 0.485712403 0.526127618 0.545485232 0.605600105 0.619060427 0.632915385 0.675729649 0.741047896 0.757453646 0.769035601 0.770349485 0.773862418 0.777646652 0.797274069 0.797586684 0.798563753 0.802116234 0.823739770 0.826948502 0.839113164 0.845072630 0.855847822 0.860576636 0.879595251 0.887580276 0.901035712 0.904103222 0.910841182 0.920747060 0.925077002 0.929453471 0.958222554 0.985284972 1.027993378 1.063491025 1.076384341 1.297393649</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">51</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.84178937" y3="0.21364298" z3="1.61690991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.42374184" y3="0.45447227" z3="0.70879358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.7784385" y3="0.52033551" z3="1.42687113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.24481996" y3="0.81712995" z3="2.43033916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.91995231" y3="-1.27866415" z3="1.92892849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.6189843" y3="-1.86217086" z3="1.03138588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.96612931" y3="-1.56103036" z3="2.12824736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.04651409" y3="-1.72957192" z3="3.10329966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.98299253" y3="-1.52015008" z3="2.88023024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.13675905" y3="-2.82382323" z3="3.22802365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.41895499" y3="-1.07002197" z3="4.43655361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.50828554" y3="-1.21297901" z3="4.6165519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.22267177" y3="0.01292945" z3="4.41058503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.68496789" y3="-1.69327253" z3="5.59303595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.82275093" y3="-1.5961111" z3="7.31149123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.28410963" y3="-2.31185516" z3="6.66225275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24569277" y3="-2.21342891" z3="8.12602833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.82572024" y3="-0.59013837" z3="7.88523086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.34951336" y3="0.11468057" z3="8.55790224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.41163048" y3="0.02111632" z3="7.06195928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.3078652" y3="-1.26272145" z3="8.65977344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.9036244" y3="-1.88552736" z3="7.96451345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.13238788" y3="-1.96226758" z3="9.39456926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.2362661" y3="-0.29441918" z3="9.398356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.97239259" y3="-0.88417704" z3="9.97398916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.64819131" y3="0.27167488" z3="10.14579463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.98008536" y3="0.68554605" z3="8.49219327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.28890581" y3="1.37935644" z3="7.98283157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.69370491" y3="1.29742894" z3="9.07043261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55144332" y3="0.1494802" z3="7.71254915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89727713" y3="-2.95067272" z3="5.8070523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.17917135" y3="-2.9990619" z3="6.90769762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.9373206" y3="-0.95270873" z3="6.50971199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.83283545" y3="0.11526207" z3="6.28737488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.2496105" y3="1.78205279" z3="7.74927487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.23940835" y3="1.36379195" z3="6.72741713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.15804825" y3="2.87734498" z3="7.65503606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.23852575" y3="1.56444772" z3="8.19171965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.11851637" y3="1.2158258" z3="8.60667608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.15448918" y3="1.39428856" z3="8.10051015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.06601382" y3="1.77804576" z3="9.55569335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.25615409" y3="-0.26719782" z3="8.9549084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.09899584" y3="-0.39486491" z3="9.66364498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.36422813" y3="-0.636995" z3="9.48806865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.58185845" y3="-1.22715006" z3="7.832633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.51526025" y3="-2.47706269" z3="8.06444706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.3854428" y3="-0.87147186" z3="7.15386289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.8418,.2136,1.6169;-5.4237,.4545,.7088;-3.7784,.5203,1.4269;-5.2448,.8171,2.4303;-4.92,-1.2787,1.9289;-4.619,-1.8622,1.0314;-5.9661,-1.561,2.1282;-4.0465,-1.7296,3.1033;-2.983,-1.5202,2.8802;-4.1368,-2.8238,3.228;-4.419,-1.07,4.4366;-5.5083,-1.213,4.6166;-4.2227,.0129,4.4106;-3.685,-1.6933,5.593;-1.8228,-1.5961,7.3115;-1.2841,-2.3119,6.6623;-2.2457,-2.2134,8.126;-.8257,-.5901,7.8852;-1.3495,.1147,8.5579;-.4116,.0211,7.062;.3079,-1.2627,8.6598;.9036,-1.8855,7.9645;-.1324,-1.9623,9.3946;1.2363,-.2944,9.3984;1.9724,-.8842,9.974;.6482,.2717,10.1458;1.9801,.6855,8.4922;1.2889,1.3794,7.9828;2.6937,1.2974,9.0704;2.5514,.1495,7.7125;-3.8973,-2.9507,5.8071;-4.1792,-2.9991,6.9077;-2.9373,-.9527,6.5097;-2.8328,.1153,6.2874;-5.2496,1.7821,7.7493;-5.2394,1.3638,6.7274;-5.158,2.8773,7.655;-6.2385,1.5644,8.1917;-4.1185,1.2158,8.6067;-3.1545,1.3943,8.1005;-4.066,1.778,9.5557;-4.2562,-.2672,8.9549;-5.099,-.3949,9.6636;-3.3642,-.637,9.4881;-4.5819,-1.2272,7.8326;-4.5153,-2.4771,8.0644;-5.3854,-.8715,7.1539;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262170665896</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">0.026234169140 0.003956510822 0.034914099876 0.007913154752</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">-0.125247535 -0.024875791 0.000246264 0.000322691 0.000538984 0.000597641 0.000943385 0.001092479 0.001425137 0.001855456 0.002142447 0.003508852 0.004176888 0.004404792 0.005327245 0.006768082 0.007204159 0.008061773 0.010399058 0.011779902 0.012656398 0.013209872 0.015626975 0.017336543 0.017623397 0.021130190 0.023906880 0.026034605 0.027624163 0.029933368 0.031862973 0.033294727 0.039444915 0.041314458 0.044150218 0.045769796 0.047079536 0.047445490 0.048411099 0.052436297 0.053024859 0.053277391 0.055906283 0.056809111 0.057617651 0.059731386 0.061422501 0.063421710 0.067171235 0.069980507 0.072637846 0.074582983 0.075365218 0.077798644 0.078088756 0.080064915 0.082634122 0.084502603 0.094495528 0.097307973 0.098324559 0.107232815 0.109487042 0.111276309 0.112765715 0.114158019 0.115995681 0.120738370 0.128319811 0.130481608 0.135487303 0.139958720 0.142951405 0.144759403 0.150996632 0.160156394 0.163760038 0.172140490 0.174074761 0.177823887 0.182420244 0.189426651 0.194356276 0.203571051 0.206067266 0.213203492 0.219823465 0.227128543 0.236664855 0.243953784 0.272907706 0.280753832 0.300580292 0.325423443 0.351261529 0.384011392 0.400129104 0.428808700 0.485832127 0.526132862 0.545574950 0.605648389 0.619573628 0.633254744 0.678590697 0.741827635 0.757455230 0.769034629 0.770349002 0.773862434 0.777648352 0.797400917 0.797618600 0.798585681 0.802117027 0.826887357 0.839050843 0.843606176 0.848610607 0.860532685 0.874652540 0.879624706 0.890990378 0.901432377 0.904201139 0.910956859 0.921193140 0.925076552 0.929451387 0.965418936 0.985330416 1.028509259 1.064436339 1.076389018 1.297396246</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">52</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.84225507" y3="0.20095467" z3="1.60305116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.43644383" y3="0.44912917" z3="0.70561165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.8133526" y3="0.51405252" z3="1.42765868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.23213043" y3="0.82844197" z3="2.43989766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.93114022" y3="-1.28770381" z3="1.92713262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.63752829" y3="-1.85943718" z3="1.03852368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.98672958" y3="-1.55598745" z3="2.13632671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.05649455" y3="-1.73772002" z3="3.09997959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.99406434" y3="-1.5357572" z3="2.87095274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.15009191" y3="-2.82747023" z3="3.22494438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.41647831" y3="-1.06406473" z3="4.43755117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.50069454" y3="-1.19908102" z3="4.62266734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.20931541" y3="0.01930145" z3="4.40371049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.68009435" y3="-1.69112614" z3="5.59060831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.81828726" y3="-1.59617993" z3="7.30885753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.2783122" y3="-2.30964186" z3="6.65820438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24205823" y3="-2.21625502" z3="8.12097096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.82314135" y3="-0.59093594" z3="7.88693523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.34861095" y3="0.11030874" z3="8.56195367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40955914" y3="0.02415052" z3="7.06635489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.31110002" y3="-1.26451289" z3="8.65967268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.91068848" y3="-1.88070807" z3="7.96191752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.12811307" y3="-1.9702293" z3="9.38907085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.23409585" y3="-0.29763481" z3="9.40669567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.97238186" y3="-0.8882426" z3="9.97866413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.64235675" y3="0.25977063" z3="10.1577425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.97395544" y3="0.69291712" z3="8.50902109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.2797485" y3="1.38701499" z3="8.00420189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.68378009" y3="1.30397107" z3="9.09280303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.54900468" y3="0.16578906" z3="7.72607578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.8927534" y3="-2.94904429" z3="5.80191822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.17550908" y3="-2.99825441" z3="6.90324726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.93235839" y3="-0.95184059" z3="6.50758516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.82718742" y3="0.11517695" z3="6.28394191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.24069561" y3="1.78212152" z3="7.74152467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.22770635" y3="1.36271887" z3="6.72016903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.14739298" y3="2.87717994" z3="7.64634698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.23133894" y3="1.56630722" z3="8.18094374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.11302228" y3="1.21544674" z3="8.60313602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.14720889" y3="1.39286867" z3="8.10009586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.06317419" y3="1.77827527" z3="9.55188462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.25280998" y3="-0.26735634" z3="8.95182353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.09668647" y3="-0.39365578" z3="9.65948942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.36193352" y3="-0.63789512" z3="9.48616824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.57766157" y3="-1.22722006" z3="7.82895455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.51090757" y3="-2.47738625" z3="8.05977659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.38135347" y3="-0.87121876" z3="7.15058804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.8423,.201,1.6031;-5.4364,.4491,.7056;-3.8134,.5141,1.4277;-5.2321,.8284,2.4399;-4.9311,-1.2877,1.9271;-4.6375,-1.8594,1.0385;-5.9867,-1.556,2.1363;-4.0565,-1.7377,3.1;-2.9941,-1.5358,2.871;-4.1501,-2.8275,3.2249;-4.4165,-1.0641,4.4376;-5.5007,-1.1991,4.6227;-4.2093,.0193,4.4037;-3.6801,-1.6911,5.5906;-1.8183,-1.5962,7.3089;-1.2783,-2.3096,6.6582;-2.2421,-2.2163,8.121;-.8231,-.5909,7.8869;-1.3486,.1103,8.562;-.4096,.0242,7.0664;.3111,-1.2645,8.6597;.9107,-1.8807,7.9619;-.1281,-1.9702,9.3891;1.2341,-.2976,9.4067;1.9724,-.8882,9.9787;.6424,.2598,10.1577;1.974,.6929,8.509;1.2797,1.387,8.0042;2.6838,1.304,9.0928;2.549,.1658,7.7261;-3.8928,-2.949,5.8019;-4.1755,-2.9983,6.9032;-2.9324,-.9518,6.5076;-2.8272,.1152,6.2839;-5.2407,1.7821,7.7415;-5.2277,1.3627,6.7202;-5.1474,2.8772,7.6463;-6.2313,1.5663,8.1809;-4.113,1.2154,8.6031;-3.1472,1.3929,8.1001;-4.0632,1.7783,9.5519;-4.2528,-.2674,8.9518;-5.0967,-.3937,9.6595;-3.3619,-.6379,9.4862;-4.5777,-1.2272,7.829;-4.5109,-2.4774,8.0598;-5.3814,-.8712,7.1506;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262243538397</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">0.022666544108 0.003582047721 0.034151043128 0.008421534107</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">-0.125247920 -0.014105548 0.000246563 0.000322620 0.000539664 0.000621388 0.000960036 0.001094112 0.001454905 0.001856492 0.002142944 0.003526263 0.004338019 0.004517627 0.005327769 0.006799518 0.007258915 0.008088063 0.010398833 0.012047749 0.012670636 0.013478347 0.015636548 0.017398076 0.017698623 0.021172148 0.023968441 0.026238608 0.027687867 0.029934219 0.031863472 0.033294580 0.039450165 0.041314292 0.044198054 0.045838513 0.047093525 0.047730868 0.048478585 0.052456226 0.053026464 0.053277358 0.055983686 0.056822560 0.057629297 0.059740315 0.062080522 0.063838137 0.067206901 0.070019263 0.072629293 0.074587936 0.075367365 0.077803034 0.078086806 0.080082278 0.082639989 0.084512220 0.094529361 0.097345919 0.098734490 0.107232670 0.109473614 0.111270178 0.112761741 0.114158471 0.115968945 0.120732241 0.128986590 0.130832461 0.135583726 0.140080299 0.144666734 0.148378615 0.150997241 0.161083491 0.163872974 0.172557307 0.175160346 0.178860822 0.182468726 0.189565620 0.195631838 0.203606669 0.207221825 0.213278155 0.220750888 0.228906394 0.239950353 0.259041472 0.278378983 0.283625042 0.300620125 0.325419169 0.351345492 0.384012191 0.400129097 0.428805075 0.486151703 0.526162620 0.546249731 0.605836484 0.621091401 0.634211924 0.680691194 0.741798511 0.757454548 0.769038756 0.770353629 0.773862341 0.777648944 0.797534695 0.798204392 0.799085609 0.802123569 0.826892568 0.839076577 0.844412143 0.851491653 0.860545754 0.879584227 0.884984608 0.900603756 0.903984280 0.910603635 0.918585020 0.925073273 0.929449801 0.935897681 0.978197029 0.986353096 1.037067295 1.064663279 1.076413466 1.297401225</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">53</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.8559419" y3="0.20602371" z3="1.60743763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.44112305" y3="0.45035844" z3="0.70923723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.80290057" y3="0.5032547" z3="1.40675347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.2369469" y3="0.83298804" z3="2.42977643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.95127624" y3="-1.28483188" z3="1.93537754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.67167933" y3="-1.87540957" z3="1.03871489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.00366555" y3="-1.54746945" z3="2.15376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.06896275" y3="-1.73683041" z3="3.10123183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.00476164" y3="-1.54386462" z3="2.86146586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.17027004" y3="-2.82856755" z3="3.23100876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.41498167" y3="-1.06551088" z3="4.43437274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.49361546" y3="-1.19572458" z3="4.62121512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.20348998" y3="0.01529028" z3="4.39948877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.67519182" y3="-1.69103343" z3="5.58640422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.81291833" y3="-1.5966848" z3="7.30558652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.27069962" y3="-2.30733651" z3="6.65374828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23731106" y3="-2.2192382" z3="8.11536999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.82011339" y3="-0.59176721" z3="7.88852451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.34726008" y3="0.10546015" z3="8.56640662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40741736" y3="0.02786264" z3="7.07092491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.31515047" y3="-1.26641082" z3="8.658882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.91925091" y3="-1.87457141" z3="7.9577227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.12294551" y3="-1.97992142" z3="9.38182847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.23180782" y3="-0.30096988" z3="9.41571256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.97287299" y3="-0.89244508" z3="9.9831605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.63588285" y3="0.24625754" z3="10.1711554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.96684622" y3="0.70215001" z3="8.52774098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.26893027" y3="1.39637244" z3="8.02820645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.67200731" y3="1.31247975" z3="9.11827738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.54631165" y3="0.18562879" z3="7.74068413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.88863467" y3="-2.94782012" z3="5.79911363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.1712732" y3="-2.99747841" z3="6.89948112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.92655272" y3="-0.95217223" z3="6.50366821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.82101463" y3="0.11651764" z3="6.28235126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.23057534" y3="1.78155894" z3="7.73260267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.21410902" y3="1.36080058" z3="6.71183565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.13566126" y3="2.87639973" z3="7.63638259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.22318222" y3="1.56743509" z3="8.16845755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.1066972" y3="1.21484125" z3="8.5991222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.13881171" y3="1.39128947" z3="8.09968984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.06033784" y3="1.77831455" z3="9.54776622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.24850227" y3="-0.26774471" z3="8.94803646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.09386291" y3="-0.39326501" z3="9.65434082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.35902691" y3="-0.63900853" z3="9.4842511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.57236462" y3="-1.22763814" z3="7.82502588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.50663434" y3="-2.47672474" z3="8.05686861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.37583142" y3="-0.87150689" z3="7.14618213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.8559,.206,1.6074;-5.4411,.4504,.7092;-3.8029,.5033,1.4068;-5.2369,.833,2.4298;-4.9513,-1.2848,1.9354;-4.6717,-1.8754,1.0387;-6.0037,-1.5475,2.1538;-4.069,-1.7368,3.1012;-3.0048,-1.5439,2.8615;-4.1703,-2.8286,3.231;-4.415,-1.0655,4.4344;-5.4936,-1.1957,4.6212;-4.2035,.0153,4.3995;-3.6752,-1.691,5.5864;-1.8129,-1.5967,7.3056;-1.2707,-2.3073,6.6537;-2.2373,-2.2192,8.1154;-.8201,-.5918,7.8885;-1.3473,.1055,8.5664;-.4074,.0279,7.0709;.3152,-1.2664,8.6589;.9193,-1.8746,7.9577;-.1229,-1.9799,9.3818;1.2318,-.301,9.4157;1.9729,-.8924,9.9832;.6359,.2463,10.1712;1.9668,.7022,8.5277;1.2689,1.3964,8.0282;2.672,1.3125,9.1183;2.5463,.1856,7.7407;-3.8886,-2.9478,5.7991;-4.1713,-2.9975,6.8995;-2.9266,-.9522,6.5037;-2.821,.1165,6.2824;-5.2306,1.7816,7.7326;-5.2141,1.3608,6.7118;-5.1357,2.8764,7.6364;-6.2232,1.5674,8.1685;-4.1067,1.2148,8.5991;-3.1388,1.3913,8.0997;-4.0603,1.7783,9.5478;-4.2485,-.2677,8.948;-5.0939,-.3933,9.6543;-3.359,-.639,9.4843;-4.5724,-1.2276,7.825;-4.5066,-2.4767,8.0569;-5.3758,-.8715,7.1462;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262473989745</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">0.011646854227 0.001723191134 0.029802288646 0.008422200325</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">-0.125248311 -0.005451654 0.000245276 0.000326044 0.000540906 0.000629178 0.000966959 0.001094518 0.001473292 0.001858973 0.002142989 0.003547542 0.004362103 0.004726762 0.005374944 0.006835006 0.007369506 0.008091949 0.010400178 0.012173216 0.012710704 0.013857621 0.015657228 0.017419445 0.017694996 0.021232323 0.024172475 0.026668467 0.028036164 0.029939227 0.031863729 0.033294402 0.039452179 0.041314799 0.044203243 0.045849908 0.047094628 0.047774708 0.048489216 0.052458718 0.053027373 0.053280158 0.055989068 0.056826040 0.057636873 0.059885606 0.062299673 0.065070050 0.067314944 0.070174980 0.072644256 0.074702688 0.075378776 0.077800795 0.078086113 0.080112574 0.082646559 0.084529452 0.094529453 0.097342934 0.098908418 0.107236274 0.109610902 0.111327762 0.112794566 0.114299231 0.116282840 0.120877389 0.129076232 0.130911871 0.135584557 0.140080919 0.144676536 0.149779038 0.151003944 0.161383018 0.163927150 0.172583990 0.176043894 0.178929588 0.182626066 0.189668339 0.195804320 0.203702807 0.207364707 0.213448817 0.220823419 0.229322822 0.240426411 0.260750501 0.279036453 0.287190512 0.300635023 0.325476924 0.351988537 0.384395216 0.400144991 0.428821974 0.486898775 0.526209986 0.547463197 0.606010832 0.622058393 0.634932202 0.680798273 0.742128684 0.757456469 0.769040122 0.770355912 0.773863920 0.777649413 0.797542633 0.798363562 0.801952414 0.802867004 0.826892646 0.839079381 0.844475735 0.851718750 0.860547744 0.879583636 0.884963501 0.900595513 0.904007143 0.910648299 0.919053935 0.925084041 0.929448597 0.950004158 0.978986937 0.988922346 1.041319170 1.065342127 1.076418458 1.297530652</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">54</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.86383065" y3="0.19786408" z3="1.60431359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.47092533" y3="0.44824494" z3="0.71154559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.82041713" y3="0.49116023" z3="1.40271364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.23379134" y3="0.82579322" z3="2.43173686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.96223898" y3="-1.28773359" z3="1.93332481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.68932106" y3="-1.8756426" z3="1.04238764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.01305537" y3="-1.54470943" z3="2.1604751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.07943553" y3="-1.74217994" z3="3.09669326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.01920483" y3="-1.55344606" z3="2.85004685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.1857239" y3="-2.8319208" z3="3.23650489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.41016005" y3="-1.06012746" z3="4.43140509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.50153908" y3="-1.17266767" z3="4.63495387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.1870817" y3="0.02024602" z3="4.39142247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.66992682" y3="-1.68918397" z3="5.58205177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.80796603" y3="-1.59682503" z3="7.3016626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.26359329" y3="-2.30479777" z3="6.64860001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23291472" y3="-2.22247864" z3="8.10880412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.81733132" y3="-0.59269009" z3="7.88997526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.34609404" y3="0.10034426" z3="8.57084106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40488328" y3="0.03180287" z3="7.07569178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.3186622" y3="-1.26870204" z3="8.65825393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.92705785" y3="-1.86892129" z3="7.95412386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.11821292" y3="-1.98936091" z3="9.37457976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.22914157" y3="-0.3052587" z3="9.42532328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.97252695" y3="-0.89785414" z3="9.98864064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.62928565" y3="0.23178801" z3="10.18478327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.95997365" y3="0.71006323" z3="8.54778932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.25883587" y3="1.40465052" z3="8.05320822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.66059779" y3="1.31914147" z3="9.14476675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.54353514" y3="0.20401382" z3="7.75722492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.88267549" y3="-2.94700847" z3="5.79307272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.16627157" y3="-2.99662427" z3="6.89492313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.92119299" y3="-0.9511822" z3="6.49999085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.81508788" y3="0.11689816" z3="6.27870177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.21933849" y3="1.78174676" z3="7.7229244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.1985441" y3="1.35992839" z3="6.70257838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.12281568" y3="2.87644705" z3="7.62605764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.21418307" y3="1.56902904" z3="8.15445948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.0999516" y3="1.21474857" z3="8.59512684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.12966492" y3="1.39021689" z3="8.09990696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.05741295" y3="1.77894142" z3="9.54353131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.24448057" y3="-0.26760345" z3="8.94454371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.09136283" y3="-0.39156101" z3="9.64913478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.3565106" y3="-0.63994513" z3="9.48250323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.56773429" y3="-1.22697679" z3="7.82104296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.50135194" y3="-2.4776646" z3="8.05087852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.37087433" y3="-0.87066561" z3="7.14213097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.8638,.1979,1.6043;-5.4709,.4482,.7115;-3.8204,.4912,1.4027;-5.2338,.8258,2.4317;-4.9622,-1.2877,1.9333;-4.6893,-1.8756,1.0424;-6.0131,-1.5447,2.1605;-4.0794,-1.7422,3.0967;-3.0192,-1.5534,2.85;-4.1857,-2.8319,3.2365;-4.4102,-1.0601,4.4314;-5.5015,-1.1727,4.635;-4.1871,.0202,4.3914;-3.6699,-1.6892,5.5821;-1.808,-1.5968,7.3017;-1.2636,-2.3048,6.6486;-2.2329,-2.2225,8.1088;-.8173,-.5927,7.89;-1.3461,.1003,8.5708;-.4049,.0318,7.0757;.3187,-1.2687,8.6583;.9271,-1.8689,7.9541;-.1182,-1.9894,9.3746;1.2291,-.3053,9.4253;1.9725,-.8979,9.9886;.6293,.2318,10.1848;1.96,.7101,8.5478;1.2588,1.4047,8.0532;2.6606,1.3191,9.1448;2.5435,.204,7.7572;-3.8827,-2.947,5.7931;-4.1663,-2.9966,6.8949;-2.9212,-.9512,6.5;-2.8151,.1169,6.2787;-5.2193,1.7817,7.7229;-5.1985,1.3599,6.7026;-5.1228,2.8764,7.6261;-6.2142,1.569,8.1545;-4.1,1.2147,8.5951;-3.1297,1.3902,8.0999;-4.0574,1.7789,9.5435;-4.2445,-.2676,8.9445;-5.0914,-.3916,9.6491;-3.3565,-.6399,9.4825;-4.5677,-1.227,7.821;-4.5014,-2.4777,8.0509;-5.3709,-.8707,7.1421;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262456194701</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">0.008476102573 0.001510350207 0.036973344295 0.008422355982</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">-0.125251744 -0.005489440 0.000243315 0.000329436 0.000541738 0.000633903 0.000968430 0.001099985 0.001473717 0.001876038 0.002144324 0.003564074 0.004362817 0.004752339 0.005466693 0.006874561 0.007449875 0.008104698 0.010410851 0.012203297 0.012747984 0.014092458 0.015808609 0.017463273 0.017739333 0.021294173 0.024417565 0.026959982 0.029225871 0.029979134 0.031864780 0.033294260 0.039451919 0.041317163 0.044203287 0.045849822 0.047094559 0.047776787 0.048491070 0.052458913 0.053026386 0.053286945 0.055995382 0.056814094 0.057638299 0.060083823 0.062316925 0.066247513 0.067544514 0.070505786 0.072695201 0.075075386 0.075412098 0.077800183 0.078092344 0.080308259 0.082659418 0.084729707 0.094526578 0.097343684 0.098881681 0.107255046 0.109751414 0.111443716 0.112855295 0.114455411 0.116960222 0.121295780 0.129673507 0.132711766 0.135770907 0.140092983 0.144674571 0.150258227 0.151029895 0.161465024 0.163940812 0.172583758 0.176769363 0.179020504 0.182913680 0.189680169 0.195786740 0.203790319 0.207360494 0.213516967 0.220846923 0.229834983 0.240747547 0.260704261 0.279023747 0.287478161 0.300656147 0.325482948 0.352920836 0.384978525 0.400173997 0.428837805 0.487765655 0.526250388 0.548689889 0.606118854 0.622661491 0.635384983 0.680830324 0.742594218 0.757455438 0.769043413 0.770356309 0.773863811 0.777652178 0.797545841 0.798379645 0.802067464 0.808190944 0.826892696 0.839082916 0.844475240 0.851767883 0.860550210 0.879589369 0.886004651 0.900778425 0.904008447 0.910652866 0.919052193 0.925159970 0.929571422 0.955294348 0.979133056 0.989198154 1.041316304 1.066449341 1.076494064 1.297651968</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">55</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.87595193" y3="0.19839687" z3="1.60259474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.47484497" y3="0.44514987" z3="0.7136743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.82823818" y3="0.48292753" z3="1.38657259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.2320153" y3="0.83842327" z3="2.43279287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.9849445" y3="-1.28892153" z3="1.94118439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.7262944" y3="-1.88463264" z3="1.04460392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.03770838" y3="-1.53651851" z3="2.17821618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.08728076" y3="-1.7455442" z3="3.09622196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.02387567" y3="-1.56808364" z3="2.83803707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.19938939" y3="-2.83249039" z3="3.23256738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.40456905" y3="-1.05607941" z3="4.43246315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.48023196" y3="-1.17002835" z3="4.63309675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.18080422" y3="0.0192918" z3="4.38601696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.66400355" y3="-1.6868825" z3="5.58049727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.80276969" y3="-1.59689778" z3="7.30001839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.25688663" y3="-2.30236013" z3="6.64560726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22828643" y3="-2.22521857" z3="8.10468689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.81433666" y3="-0.59352898" z3="7.89203332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.34465655" y3="0.09587306" z3="8.57511486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40321537" y3="0.0344717" z3="7.08031698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.32262089" y3="-1.27043374" z3="8.65782049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.93497142" y3="-1.8630837" z3="7.95096326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.11272625" y3="-1.99778408" z3="9.36787262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.22675715" y3="-0.30884077" z3="9.43358866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.97300839" y3="-0.90186644" z3="9.99246904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.62288481" y3="0.21823979" z3="10.19668468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.95193332" y3="0.71779008" z3="8.56557852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.24689039" y3="1.41219896" z3="8.07641982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.64813405" y3="1.32588049" z3="9.16818867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.53930106" y3="0.22194606" z3="7.77161648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.87814997" y3="-2.94469232" z3="5.7898234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.16214128" y3="-2.99651176" z3="6.89080627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.91547946" y3="-0.95012654" z3="6.49889791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.80863601" y3="0.11755144" z3="6.27722042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.20928988" y3="1.78064761" z3="7.71257206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.18354775" y3="1.35726085" z3="6.69305866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.11169166" y3="2.87504734" z3="7.61455299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.206422" y3="1.56909665" z3="8.13930897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.09450827" y3="1.21432986" z3="8.59103526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.12188868" y3="1.3881801" z3="8.10009898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.05600117" y3="1.77987186" z3="9.53864006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.24155409" y3="-0.26737053" z3="8.94152458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.09036179" y3="-0.3899749" z3="9.64413176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.35530502" y3="-0.6406014" z3="9.48168953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.56307492" y3="-1.22708156" z3="7.81791711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.49720208" y3="-2.47672822" z3="8.0484247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.36570165" y3="-0.87095534" z3="7.13812973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.876,.1984,1.6026;-5.4748,.4451,.7137;-3.8282,.4829,1.3866;-5.232,.8384,2.4328;-4.9849,-1.2889,1.9412;-4.7263,-1.8846,1.0446;-6.0377,-1.5365,2.1782;-4.0873,-1.7455,3.0962;-3.0239,-1.5681,2.838;-4.1994,-2.8325,3.2326;-4.4046,-1.0561,4.4325;-5.4802,-1.17,4.6331;-4.1808,.0193,4.386;-3.664,-1.6869,5.5805;-1.8028,-1.5969,7.3;-1.2569,-2.3024,6.6456;-2.2283,-2.2252,8.1047;-.8143,-.5935,7.892;-1.3447,.0959,8.5751;-.4032,.0345,7.0803;.3226,-1.2704,8.6578;.935,-1.8631,7.951;-.1127,-1.9978,9.3679;1.2268,-.3088,9.4336;1.973,-.9019,9.9925;.6229,.2182,10.1967;1.9519,.7178,8.5656;1.2469,1.4122,8.0764;2.6481,1.3259,9.1682;2.5393,.2219,7.7716;-3.8781,-2.9447,5.7898;-4.1621,-2.9965,6.8908;-2.9155,-.9501,6.4989;-2.8086,.1176,6.2772;-5.2093,1.7806,7.7126;-5.1835,1.3573,6.6931;-5.1117,2.875,7.6146;-6.2064,1.5691,8.1393;-4.0945,1.2143,8.591;-3.1219,1.3882,8.1001;-4.056,1.7799,9.5386;-4.2416,-.2674,8.9415;-5.0904,-.39,9.6441;-3.3553,-.6406,9.4817;-4.5631,-1.2271,7.8179;-4.4972,-2.4767,8.0484;-5.3657,-.871,7.1381;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262438441030</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">0.007826163415 0.001516429655 0.028286683302 0.008420296905</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">-0.125254627 -0.004884958 0.000241583 0.000332607 0.000542760 0.000654078 0.000984551 0.001111526 0.001475534 0.001889302 0.002145107 0.003568728 0.004366611 0.004770561 0.005489360 0.006887081 0.007446293 0.008129318 0.010419850 0.012203031 0.012746270 0.014060878 0.015854526 0.017595279 0.017737106 0.021310353 0.024494657 0.026973016 0.029740605 0.030160028 0.031864863 0.033294193 0.039456716 0.041317007 0.044230349 0.045896756 0.047105543 0.047776261 0.048490034 0.052468995 0.053027595 0.053292439 0.056030102 0.056806586 0.057637673 0.060251305 0.062319292 0.066586855 0.067733799 0.070839533 0.072712374 0.075301357 0.075547110 0.077807311 0.078096154 0.080771267 0.082671532 0.085450894 0.094541666 0.097354583 0.099252844 0.107269273 0.109778803 0.111504930 0.112890802 0.114503059 0.117386021 0.121798348 0.129828778 0.134757207 0.137176037 0.140156809 0.144674310 0.150568764 0.151083651 0.161482767 0.163939929 0.172605044 0.177055810 0.179770222 0.183411439 0.189682394 0.195875012 0.203891893 0.207405878 0.213563214 0.220907775 0.230325092 0.241318813 0.260884506 0.279066387 0.287493602 0.300656266 0.325483865 0.354396646 0.385591944 0.400186357 0.428844029 0.488697388 0.526301187 0.549920404 0.606186884 0.622943308 0.635581285 0.681331783 0.743649718 0.757455468 0.769049958 0.770356362 0.773863882 0.777655182 0.797546380 0.798382524 0.802072836 0.812075831 0.826892787 0.839082496 0.844514579 0.852500240 0.860553074 0.879598228 0.887864009 0.901405882 0.904019631 0.910707110 0.919056083 0.925353932 0.929863468 0.959637786 0.979319302 0.989317470 1.041824762 1.066880537 1.076581764 1.297720385</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">56</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.88303727" y3="0.19634058" z3="1.60033131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.48707984" y3="0.44689379" z3="0.71208238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.83856916" y3="0.47364505" z3="1.38239937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.2358654" y3="0.83895544" z3="2.42133423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.99834986" y3="-1.28916058" z3="1.94489254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.74834206" y3="-1.88752783" z3="1.05194684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.04962002" y3="-1.53155706" z3="2.19154612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.09984984" y3="-1.74778881" z3="3.09449358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.04183679" y3="-1.57460421" z3="2.83270943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.21940269" y3="-2.83698512" z3="3.24045705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.40303714" y3="-1.05966392" z3="4.42679163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.49257401" y3="-1.15546338" z3="4.64247867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.16273298" y3="0.01964578" z3="4.3777153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.65921246" y3="-1.68876396" z3="5.57527813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.79731094" y3="-1.59780491" z3="7.29592961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.24853697" y3="-2.30077179" z3="6.64121638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22359468" y3="-2.22818757" z3="8.09851686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.81093676" y3="-0.59474739" z3="7.89340162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.34250064" y3="0.09001267" z3="8.5805196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.4003994" y3="0.03912709" z3="7.08515799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.3275394" y3="-1.27320001" z3="8.65581057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.94497403" y3="-1.85627969" z3="7.94455219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.10616059" y3="-2.00984755" z3="9.35842236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.22493602" y3="-0.31335404" z3="9.44271875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.97422138" y3="-0.90724274" z3="9.99675989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.61664643" y3="0.20236535" z3="10.21068109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.94517383" y3="0.7273943" z3="8.58566471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.23625517" y3="1.42167967" z3="8.10183551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.63598992" y3="1.33478723" z3="9.19647535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.53794461" y3="0.24373352" z3="7.78712033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.87460687" y3="-2.94509906" z3="5.78764733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.15727137" y3="-2.99495763" z3="6.88860843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.90966249" y3="-0.951482" z3="6.49359757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.80241847" y3="0.11732811" z3="6.27403211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.19840344" y3="1.78006295" z3="7.70184066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.1674061" y3="1.35507667" z3="6.68313795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.10006174" y3="2.87434066" z3="7.60282198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.1977469" y3="1.5693213" z3="8.12369937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.08829194" y3="1.21459166" z3="8.58668747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.11306404" y3="1.38769167" z3="8.1004525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.05454775" y3="1.78118908" z3="9.53407011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.23761882" y3="-0.26689077" z3="8.93773825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08841383" y3="-0.38814503" z3="9.63822018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.35329609" y3="-0.64085013" z3="9.48053507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.55782191" y3="-1.22687023" z3="7.81413578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.49177022" y3="-2.47652021" z3="8.04525257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.35981337" y3="-0.87107969" z3="7.13363509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.883,.1963,1.6003;-5.4871,.4469,.7121;-3.8386,.4736,1.3824;-5.2359,.839,2.4213;-4.9983,-1.2892,1.9449;-4.7483,-1.8875,1.0519;-6.0496,-1.5316,2.1915;-4.0998,-1.7478,3.0945;-3.0418,-1.5746,2.8327;-4.2194,-2.837,3.2405;-4.403,-1.0597,4.4268;-5.4926,-1.1555,4.6425;-4.1627,.0196,4.3777;-3.6592,-1.6888,5.5753;-1.7973,-1.5978,7.2959;-1.2485,-2.3008,6.6412;-2.2236,-2.2282,8.0985;-.8109,-.5947,7.8934;-1.3425,.09,8.5805;-.4004,.0391,7.0852;.3275,-1.2732,8.6558;.945,-1.8563,7.9446;-.1062,-2.0098,9.3584;1.2249,-.3134,9.4427;1.9742,-.9072,9.9968;.6166,.2024,10.2107;1.9452,.7274,8.5857;1.2363,1.4217,8.1018;2.636,1.3348,9.1965;2.5379,.2437,7.7871;-3.8746,-2.9451,5.7876;-4.1573,-2.995,6.8886;-2.9097,-.9515,6.4936;-2.8024,.1173,6.274;-5.1984,1.7801,7.7018;-5.1674,1.3551,6.6831;-5.1001,2.8743,7.6028;-6.1977,1.5693,8.1237;-4.0883,1.2146,8.5867;-3.1131,1.3877,8.1005;-4.0545,1.7812,9.5341;-4.2376,-.2669,8.9377;-5.0884,-.3881,9.6382;-3.3533,-.6409,9.4805;-4.5578,-1.2269,7.8141;-4.4918,-2.4765,8.0453;-5.3598,-.8711,7.1336;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262410084073</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">0.006791121204 0.001583158943 0.031974443547 0.008421932669</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">-0.125253946 -0.006355295 0.000240847 0.000332091 0.000542569 0.000686955 0.001016221 0.001119178 0.001496835 0.001889693 0.002145390 0.003569300 0.004369144 0.004853554 0.005489781 0.006886365 0.007449582 0.008130241 0.010418714 0.012330680 0.012794922 0.014511866 0.015869932 0.017713632 0.018548685 0.021310544 0.024489753 0.026984141 0.029715520 0.030127666 0.031865008 0.033293994 0.039477596 0.041319529 0.044261017 0.045980957 0.047136235 0.047776404 0.048489344 0.052498144 0.053030686 0.053298036 0.056168469 0.056806115 0.057637073 0.060525429 0.062373149 0.066632950 0.067762934 0.071104264 0.072818417 0.075312485 0.075541548 0.077876146 0.078093442 0.081300341 0.082682725 0.087070108 0.094557862 0.097357076 0.100639843 0.107279018 0.109780293 0.111511488 0.112894349 0.114499688 0.117421011 0.121943252 0.129836639 0.135051899 0.138493185 0.140298813 0.144683563 0.150691600 0.151128960 0.161497172 0.163958533 0.172672350 0.177106369 0.180846420 0.184461806 0.189700790 0.196131074 0.203935815 0.207494140 0.213558931 0.221070538 0.231161861 0.242155401 0.260855214 0.279123703 0.287534139 0.300690516 0.325476549 0.355812493 0.386162316 0.400197976 0.428852625 0.489051873 0.526325975 0.550388695 0.606187259 0.622946780 0.635577316 0.683099756 0.746707591 0.757458093 0.769058358 0.770356843 0.773864827 0.777655798 0.797546452 0.798388401 0.802072873 0.813095205 0.826892953 0.839083752 0.844656962 0.854707724 0.860614905 0.879597822 0.888487263 0.901812489 0.904064141 0.910784636 0.919056359 0.925563757 0.930506704 0.962834932 0.979359554 0.991142880 1.042425458 1.066901982 1.076614491 1.297721825</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">57</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.89345305" y3="0.19103893" z3="1.59981368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.51905428" y3="0.4403004" z3="0.7185416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.84227686" y3="0.45994848" z3="1.36147024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.22424731" y3="0.83940565" z3="2.43689433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.01225068" y3="-1.28880584" z3="1.94671941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.7707114" y3="-1.89244818" z3="1.05372952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.06234267" y3="-1.52391501" z3="2.19852258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.11265771" y3="-1.75153333" z3="3.09291616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.04993548" y3="-1.58803342" z3="2.81520022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.23392232" y3="-2.83498453" z3="3.24205323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.40079675" y3="-1.04626462" z3="4.43151198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.47802618" y3="-1.14208144" z3="4.64684995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.16441598" y3="0.02275856" z3="4.3803905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.65391693" y3="-1.68492695" z3="5.57409667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.79198675" y3="-1.59844489" z3="7.29410257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.24226131" y3="-2.29915227" z3="6.63772878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21899602" y3="-2.23189378" z3="8.09408886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.80771412" y3="-0.59620378" z3="7.89537894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.34084738" y3="0.08450141" z3="8.58495855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39907878" y3="0.04122021" z3="7.08976191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.33229273" y3="-1.27504727" z3="8.65507326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.95303536" y3="-1.85048685" z3="7.94159896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.09899487" y3="-2.01763948" z3="9.3513756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.22344741" y3="-0.31733952" z3="9.45092116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.97541212" y3="-0.91180053" z3="10.00064748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.6116373" y3="0.18809186" z3="10.22222588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.93794282" y3="0.73430209" z3="8.60406573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.22525325" y3="1.42848426" z3="8.12562938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.62463922" y3="1.34009411" z3="9.21930352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.53320299" y3="0.2604849" z3="7.80313821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.86803632" y3="-2.94378859" z3="5.78123011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.15303711" y3="-2.99526196" z3="6.88435517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.90343079" y3="-0.95025527" z3="6.49256619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.79566465" y3="0.11730652" z3="6.27147929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.18884006" y3="1.77957583" z3="7.69039397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.15258129" y3="1.35329031" z3="6.67239898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.08934448" y3="2.87364524" z3="7.59030871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.19053874" y3="1.56998123" z3="8.1071211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.08363436" y3="1.21462044" z3="8.58181369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.10595488" y3="1.38677568" z3="8.10025417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.05438655" y3="1.78255747" z3="9.52839868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.23523061" y3="-0.26643332" z3="8.93429194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08793717" y3="-0.38589031" z3="9.63258757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.35249753" y3="-0.64061598" z3="9.4794149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.55338828" y3="-1.22694396" z3="7.81045431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.48704134" y3="-2.47758433" z3="8.04018112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.35491624" y3="-0.87127087" z3="7.12939309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.8935,.191,1.5998;-5.5191,.4403,.7185;-3.8423,.4599,1.3615;-5.2242,.8394,2.4369;-5.0123,-1.2888,1.9467;-4.7707,-1.8924,1.0537;-6.0623,-1.5239,2.1985;-4.1127,-1.7515,3.0929;-3.0499,-1.588,2.8152;-4.2339,-2.835,3.2421;-4.4008,-1.0463,4.4315;-5.478,-1.1421,4.6468;-4.1644,.0228,4.3804;-3.6539,-1.6849,5.5741;-1.792,-1.5984,7.2941;-1.2423,-2.2992,6.6377;-2.219,-2.2319,8.0941;-.8077,-.5962,7.8954;-1.3408,.0845,8.585;-.3991,.0412,7.0898;.3323,-1.275,8.6551;.953,-1.8505,7.9416;-.099,-2.0176,9.3514;1.2234,-.3173,9.4509;1.9754,-.9118,10.0006;.6116,.1881,10.2222;1.9379,.7343,8.6041;1.2253,1.4285,8.1256;2.6246,1.3401,9.2193;2.5332,.2605,7.8031;-3.868,-2.9438,5.7812;-4.153,-2.9953,6.8844;-2.9034,-.9503,6.4926;-2.7957,.1173,6.2715;-5.1888,1.7796,7.6904;-5.1526,1.3533,6.6724;-5.0893,2.8736,7.5903;-6.1905,1.57,8.1071;-4.0836,1.2146,8.5818;-3.106,1.3868,8.1003;-4.0544,1.7826,9.5284;-4.2352,-.2664,8.9343;-5.0879,-.3859,9.6326;-3.3525,-.6406,9.4794;-4.5534,-1.2269,7.8105;-4.487,-2.4776,8.0402;-5.3549,-.8713,7.1294;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262307986727</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">0.012602636389 0.002190536771 0.034656744413 0.008421278525</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">-0.125256805 -0.009235222 0.000247568 0.000333431 0.000543159 0.000688330 0.001014701 0.001121213 0.001495543 0.001893881 0.002146281 0.003572604 0.004369035 0.004844753 0.005506642 0.006888718 0.007490544 0.008144339 0.010468127 0.012360992 0.012906414 0.015100941 0.016057098 0.017711637 0.021231157 0.021578987 0.024501176 0.027044118 0.029839382 0.030402248 0.031868208 0.033293869 0.039501015 0.041336935 0.044259755 0.046007351 0.047157286 0.047835827 0.048493764 0.052518221 0.053030975 0.053300120 0.056287039 0.056792220 0.057636588 0.060769183 0.062426905 0.066630017 0.067769060 0.071262409 0.073977453 0.075331740 0.075769386 0.078055083 0.078163689 0.081751423 0.082696042 0.088864707 0.094582920 0.097358399 0.103695173 0.107288340 0.109924769 0.111519424 0.112895662 0.114565721 0.117435242 0.121932298 0.129836848 0.135102655 0.138839579 0.140407257 0.144687577 0.150680387 0.151127012 0.161711121 0.164036434 0.172751359 0.177106829 0.181738600 0.186478891 0.189764399 0.196321179 0.203978429 0.207597356 0.213559821 0.221290522 0.231758816 0.243532121 0.261195227 0.279121640 0.287900600 0.300742952 0.325475616 0.356959537 0.387015389 0.400211552 0.429103529 0.489050511 0.526325388 0.550378264 0.606211183 0.623082962 0.635859438 0.686743532 0.754854701 0.757678338 0.769062298 0.770360322 0.773864745 0.777658182 0.797546405 0.798398234 0.802073876 0.813235372 0.826893028 0.839091450 0.844740693 0.857781919 0.860899574 0.879597578 0.888477292 0.902073304 0.904091048 0.910841025 0.919087691 0.925742005 0.931109589 0.965039301 0.980087410 0.997999523 1.042652525 1.067712172 1.076631267 1.297738422</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">58</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.90490255" y3="0.18995285" z3="1.59919732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.51503883" y3="0.44188723" z3="0.72221178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.86360151" y3="0.45432413" z3="1.36447092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.23524926" y3="0.83708662" z3="2.42442249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.03160974" y3="-1.29144117" z3="1.95278125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.80536814" y3="-1.89738545" z3="1.05482622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.08357885" y3="-1.51885222" z3="2.21621568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.11410217" y3="-1.75112606" z3="3.09251721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.05901478" y3="-1.59209087" z3="2.81262205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.24656247" y3="-2.83808782" z3="3.24480849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.39228418" y3="-1.05139714" z3="4.42564872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.47650994" y3="-1.13394675" z3="4.65228266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.14058745" y3="0.0253181" z3="4.36556622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.64918728" y3="-1.68330759" z3="5.57006561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.78704452" y3="-1.59898749" z3="7.29127275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.23553817" y3="-2.29720515" z3="6.63361279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21450582" y3="-2.23481527" z3="8.08907861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.80433652" y3="-0.59768063" z3="7.89727943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.33885198" y3="0.07912022" z3="8.58954541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39631737" y3="0.04422693" z3="7.09453496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.33691203" y3="-1.27728107" z3="8.65477523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.96234137" y3="-1.84438081" z3="7.93824787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.09264308" y3="-2.02723323" z3="9.3446725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.2220305" y3="-0.32173652" z3="9.45951684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.97726427" y3="-0.91644157" z3="10.00443741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.60675781" y3="0.17347702" z3="10.2346859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.93056228" y3="0.74140142" z3="8.62228233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.21397902" y3="1.43565845" z3="8.14977487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.61336731" y3="1.34573869" z3="9.24405202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.52960733" y3="0.27850769" z3="7.81700751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.86579512" y3="-2.94048866" z3="5.77830721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.14884428" y3="-2.99460725" z3="6.87955482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.89852056" y3="-0.94937451" z3="6.49013463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.78925548" y3="0.11920378" z3="6.27141066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.17904651" y3="1.77870776" z3="7.67882184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.13757898" y3="1.35097955" z3="6.6616126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.07841073" y3="2.87261269" z3="7.57787935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.18314202" y3="1.57017708" z3="8.0903556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.0787121" y3="1.21462463" z3="8.57682701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.09867093" y3="1.38520443" z3="8.09977809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.05380183" y3="1.78403598" z3="9.52255878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.23245537" y3="-0.26575491" z3="8.93058382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08712866" y3="-0.38417472" z3="9.62685279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.3514641" y3="-0.64047817" z3="9.4782903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.54851286" y3="-1.22675249" z3="7.80684775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.48237099" y3="-2.47622032" z3="8.03809371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.34976084" y3="-0.87166012" z3="7.1250298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.9049,.19,1.5992;-5.515,.4419,.7222;-3.8636,.4543,1.3645;-5.2352,.8371,2.4244;-5.0316,-1.2914,1.9528;-4.8054,-1.8974,1.0548;-6.0836,-1.5189,2.2162;-4.1141,-1.7511,3.0925;-3.059,-1.5921,2.8126;-4.2466,-2.8381,3.2448;-4.3923,-1.0514,4.4256;-5.4765,-1.1339,4.6523;-4.1406,.0253,4.3656;-3.6492,-1.6833,5.5701;-1.787,-1.599,7.2913;-1.2355,-2.2972,6.6336;-2.2145,-2.2348,8.0891;-.8043,-.5977,7.8973;-1.3389,.0791,8.5895;-.3963,.0442,7.0945;.3369,-1.2773,8.6548;.9623,-1.8444,7.9382;-.0926,-2.0272,9.3447;1.222,-.3217,9.4595;1.9773,-.9164,10.0044;.6068,.1735,10.2347;1.9306,.7414,8.6223;1.214,1.4357,8.1498;2.6134,1.3457,9.2441;2.5296,.2785,7.817;-3.8658,-2.9405,5.7783;-4.1488,-2.9946,6.8796;-2.8985,-.9494,6.4901;-2.7893,.1192,6.2714;-5.179,1.7787,7.6788;-5.1376,1.351,6.6616;-5.0784,2.8726,7.5779;-6.1831,1.5702,8.0904;-4.0787,1.2146,8.5768;-3.0987,1.3852,8.0998;-4.0538,1.784,9.5226;-4.2325,-.2658,8.9306;-5.0871,-.3842,9.6269;-3.3515,-.6405,9.4783;-4.5485,-1.2268,7.8068;-4.4824,-2.4762,8.0381;-5.3498,-.8717,7.125;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262322519581</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">0.012352499374 0.001850439849 0.027308398098 0.008420645235</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">-0.125263662 -0.005633791 0.000247633 0.000333558 0.000545602 0.000692864 0.001040006 0.001142404 0.001516861 0.001897735 0.002152254 0.003572823 0.004370149 0.004975665 0.005505741 0.006887906 0.007662607 0.008216868 0.010542623 0.012360154 0.012967742 0.015137061 0.016141310 0.017710868 0.021273510 0.023415266 0.024501520 0.027037586 0.029870250 0.030613480 0.031874365 0.033294075 0.039500500 0.041357425 0.044275168 0.046005318 0.047154930 0.048001529 0.048546733 0.052517766 0.053031111 0.053299756 0.056274296 0.056794680 0.057637527 0.060756436 0.062420098 0.066628964 0.067787713 0.071267059 0.074477226 0.075365481 0.076627287 0.078074640 0.079102206 0.082319977 0.082737190 0.089333949 0.094638155 0.097365584 0.105900113 0.107310982 0.110184831 0.111621391 0.112921371 0.114793315 0.117616968 0.122101716 0.129837144 0.135116164 0.138999803 0.140481059 0.144687133 0.150739576 0.151215757 0.161952382 0.164104391 0.172808633 0.177118115 0.182081477 0.188164121 0.190120524 0.196299237 0.203986397 0.207598306 0.213611984 0.221483219 0.231941292 0.244413180 0.262156953 0.279160157 0.288430853 0.300766774 0.325514554 0.357225617 0.387960732 0.400244819 0.430023412 0.489802832 0.526344126 0.550678446 0.606260316 0.623359473 0.636257732 0.689179171 0.757244460 0.765100442 0.769235799 0.770425637 0.773870547 0.777679451 0.797546470 0.798399835 0.802075399 0.813246033 0.826893052 0.839096599 0.844746101 0.858697414 0.861289080 0.879602675 0.888467091 0.902248898 0.904106133 0.910865011 0.919147188 0.925816111 0.931513992 0.965502807 0.980619162 1.008620952 1.042724227 1.069138279 1.076749340 1.297741360</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">59</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.90958404" y3="0.18912569" z3="1.59683049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.53889686" y3="0.44278504" z3="0.723169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.8597382" y3="0.44270776" z3="1.34312687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.22398048" y3="0.85037999" z3="2.42885503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.04614605" y3="-1.29175935" z3="1.95796366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.82340342" y3="-1.90360947" z3="1.06827092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.09567977" y3="-1.51261278" z3="2.22718861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.13345991" y3="-1.75672574" z3="3.09218869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.07588908" y3="-1.60562948" z3="2.80255199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.26226651" y3="-2.83752509" z3="3.2486237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.39481243" y3="-1.04691986" z3="4.42661845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.4764341" y3="-1.12321976" z3="4.65890962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.1408107" y3="0.02248337" z3="4.36752317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.64353387" y3="-1.68490985" z3="5.56753452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.78168728" y3="-1.59907519" z3="7.28804352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.22811012" y3="-2.29535318" z3="6.6303035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.20992404" y3="-2.23637372" z3="8.0838738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.80096818" y3="-0.59838747" z3="7.89831073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.33655726" y3="0.07371461" z3="8.59460104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39420557" y3="0.04898972" z3="7.09892988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.34196131" y3="-1.27993152" z3="8.65170641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.97169238" y3="-1.83737743" z3="7.9308572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.08566485" y3="-2.03909656" z3="9.33404414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.22064613" y3="-0.32662849" z3="9.46722564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.97887799" y3="-0.92209562" z3="10.0073053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.60115859" y3="0.15691221" z3="10.24722657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.92436343" y3="0.75031966" z3="8.64140859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.20399462" y3="1.44415944" z3="8.17413425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.60175321" y3="1.35362869" z3="9.27136042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.52881984" y3="0.30012883" z3="7.83171695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.85968691" y3="-2.94187892" z3="5.77635047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.14363184" y3="-2.99288262" z3="6.87869061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.89237157" y3="-0.95037563" z3="6.4858204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.78367452" y3="0.11800811" z3="6.26709459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.16998955" y3="1.77750103" z3="7.66724568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.12341842" y3="1.34779459" z3="6.65119441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.06882637" y3="2.87114657" z3="7.56474385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.17602537" y3="1.56992713" z3="8.07420005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.07414265" y3="1.21493676" z3="8.57150273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.09164632" y3="1.38502841" z3="8.09914526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.05413527" y3="1.78580845" z3="9.51663567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.22950107" y3="-0.2651681" z3="8.92653866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08567688" y3="-0.38215666" z3="9.62103428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.34998789" y3="-0.63993699" z3="9.47643838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.54432434" y3="-1.22687747" z3="7.80332428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.47683712" y3="-2.47689415" z3="8.03423327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.34512273" y3="-0.87274771" z3="7.12075656">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.9096,.1891,1.5968;-5.5389,.4428,.7232;-3.8597,.4427,1.3431;-5.224,.8504,2.4289;-5.0461,-1.2918,1.958;-4.8234,-1.9036,1.0683;-6.0957,-1.5126,2.2272;-4.1335,-1.7567,3.0922;-3.0759,-1.6056,2.8026;-4.2623,-2.8375,3.2486;-4.3948,-1.0469,4.4266;-5.4764,-1.1232,4.6589;-4.1408,.0225,4.3675;-3.6435,-1.6849,5.5675;-1.7817,-1.5991,7.288;-1.2281,-2.2954,6.6303;-2.2099,-2.2364,8.0839;-.801,-.5984,7.8983;-1.3366,.0737,8.5946;-.3942,.049,7.0989;.342,-1.2799,8.6517;.9717,-1.8374,7.9309;-.0857,-2.0391,9.334;1.2206,-.3266,9.4672;1.9789,-.9221,10.0073;.6012,.1569,10.2472;1.9244,.7503,8.6414;1.204,1.4442,8.1741;2.6018,1.3536,9.2714;2.5288,.3001,7.8317;-3.8597,-2.9419,5.7764;-4.1436,-2.9929,6.8787;-2.8924,-.9504,6.4858;-2.7837,.118,6.2671;-5.17,1.7775,7.6672;-5.1234,1.3478,6.6512;-5.0688,2.8711,7.5647;-6.176,1.5699,8.0742;-4.0741,1.2149,8.5715;-3.0916,1.385,8.0991;-4.0541,1.7858,9.5166;-4.2295,-.2652,8.9265;-5.0857,-.3822,9.621;-3.35,-.6399,9.4764;-4.5443,-1.2269,7.8033;-4.4768,-2.4769,8.0342;-5.3451,-.8727,7.1208;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262351394448</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">0.006417022181 0.001122704990 0.027128940760 0.008420309390</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">-0.125266052 -0.003721983 0.000249580 0.000333652 0.000545934 0.000697321 0.001051920 0.001194450 0.001530117 0.001898922 0.002157505 0.003573876 0.004371490 0.005212015 0.005505213 0.006890087 0.007858635 0.008375897 0.010586118 0.012378141 0.013000223 0.015199874 0.016134948 0.017729934 0.021281102 0.024466502 0.025147650 0.027128039 0.029869229 0.030616120 0.031874803 0.033295237 0.039514628 0.041361843 0.044312739 0.046021696 0.047176910 0.048099533 0.048683521 0.052525356 0.053038058 0.053302203 0.056343527 0.056827548 0.057638141 0.060775540 0.062440807 0.066631104 0.067811710 0.071301402 0.074449419 0.075374835 0.076886167 0.078072464 0.080420852 0.082676841 0.083607546 0.089360031 0.094762904 0.097403050 0.106320931 0.107315076 0.110216851 0.111671147 0.112937394 0.114880331 0.117706339 0.122433955 0.129856342 0.135123456 0.139318487 0.140682761 0.144686492 0.150826764 0.151491903 0.162059892 0.164122360 0.172822545 0.177160167 0.182149350 0.188437537 0.190512239 0.196605391 0.204003573 0.207628013 0.213657277 0.221563674 0.231937970 0.244601955 0.262363949 0.279336145 0.288897731 0.300765972 0.325767001 0.357245634 0.388808129 0.400287857 0.431813976 0.491396714 0.526399434 0.551642322 0.606267135 0.623574496 0.636510300 0.689617194 0.757244964 0.766656183 0.769636582 0.770678694 0.773895584 0.777717802 0.797546898 0.798433189 0.802075431 0.813492695 0.826893044 0.839109579 0.844762613 0.858742188 0.861323539 0.879601822 0.888941642 0.902607797 0.904106223 0.910870730 0.919159691 0.925824954 0.931512835 0.965547388 0.980616814 1.013210827 1.042824042 1.069524640 1.077009932 1.297797198</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">60</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.92548614" y3="0.18374892" z3="1.60017416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.55220075" y3="0.44080771" z3="0.73041496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.88374347" y3="0.43478839" z3="1.34754839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.2355522" y3="0.83714515" z3="2.42778657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.05782702" y3="-1.28946266" z3="1.96097173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.84972057" y3="-1.90325613" z3="1.06427666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.10700319" y3="-1.50528707" z3="2.2388553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.13692925" y3="-1.75744659" z3="3.09075032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.07697325" y3="-1.61848079" z3="2.79132598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.28445747" y3="-2.84482302" z3="3.25440152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.38773485" y3="-1.04003754" z3="4.42557914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.46550877" y3="-1.11114066" z3="4.66173603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.12956011" y3="0.02770349" z3="4.35985382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.63863662" y3="-1.68025766" z3="5.56428697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.77616001" y3="-1.59893511" z3="7.28545663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.22074336" y3="-2.29210218" z3="6.62537562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.20543047" y3="-2.24035373" z3="8.07827714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.79765054" y3="-0.59901248" z3="7.900965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.33485968" y3="0.06871626" z3="8.59994923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39236808" y3="0.05224788" z3="7.10461051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.34658253" y3="-1.28131156" z3="8.65165053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.97931672" y3="-1.83105985" z3="7.92865283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.07860263" y3="-2.04579656" z3="9.3274439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.21965359" y3="-0.33116639" z3="9.47654737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.98066995" y3="-0.92802292" z3="10.01119459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.59767815" y3="0.14162943" z3="10.26025027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.91663137" y3="0.75606202" z3="8.66106745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.19235566" y3="1.45114758" z3="8.2012632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.59200952" y3="1.35569274" z3="9.29350635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.51985612" y3="0.31479687" z3="7.84878203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.85472276" y3="-2.93868097" z3="5.76973113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.13913834" y3="-2.99312876" z3="6.87283572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.8866434" y3="-0.94813619" z3="6.4843315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.77710875" y3="0.11988905" z3="6.26548503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.15949362" y3="1.77677353" z3="7.6542557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.10744092" y3="1.34497197" z3="6.63927509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.05728823" y3="2.87015073" z3="7.55002004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.16797997" y3="1.5703138" z3="8.0559782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.06871608" y3="1.21557437" z3="8.56568733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.0836685" y3="1.38464961" z3="8.0982223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.0535717" y3="1.78814457" z3="9.50979972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.22628332" y3="-0.26394888" z3="8.92232257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08440034" y3="-0.37947819" z3="9.61474288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.34834033" y3="-0.63896886" z3="9.47460276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.5388911" y3="-1.2264444" z3="7.79893848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.47180982" y3="-2.47625047" z3="8.03024362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.33959202" y3="-0.87262718" z3="7.11592558">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.9255,.1837,1.6002;-5.5522,.4408,.7304;-3.8837,.4348,1.3475;-5.2356,.8371,2.4278;-5.0578,-1.2895,1.961;-4.8497,-1.9033,1.0643;-6.107,-1.5053,2.2389;-4.1369,-1.7574,3.0908;-3.077,-1.6185,2.7913;-4.2845,-2.8448,3.2544;-4.3877,-1.04,4.4256;-5.4655,-1.1111,4.6617;-4.1296,.0277,4.3599;-3.6386,-1.6803,5.5643;-1.7762,-1.5989,7.2855;-1.2207,-2.2921,6.6254;-2.2054,-2.2404,8.0783;-.7977,-.599,7.901;-1.3349,.0687,8.5999;-.3924,.0522,7.1046;.3466,-1.2813,8.6517;.9793,-1.8311,7.9287;-.0786,-2.0458,9.3274;1.2197,-.3312,9.4765;1.9807,-.928,10.0112;.5977,.1416,10.2603;1.9166,.7561,8.6611;1.1924,1.4511,8.2013;2.592,1.3557,9.2935;2.5199,.3148,7.8488;-3.8547,-2.9387,5.7697;-4.1391,-2.9931,6.8728;-2.8866,-.9481,6.4843;-2.7771,.1199,6.2655;-5.1595,1.7768,7.6543;-5.1074,1.345,6.6393;-5.0573,2.8702,7.55;-6.168,1.5703,8.056;-4.0687,1.2156,8.5657;-3.0837,1.3846,8.0982;-4.0536,1.7881,9.5098;-4.2263,-.2639,8.9223;-5.0844,-.3795,9.6147;-3.3483,-.639,9.4746;-4.5389,-1.2264,7.7989;-4.4718,-2.4763,8.0302;-5.3396,-.8726,7.1159;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262272547672</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">0.006840135602 0.001473867296 0.031679085508 0.008421813889</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">-0.125266006 -0.007517578 0.000257814 0.000338324 0.000545892 0.000700741 0.001058183 0.001188813 0.001545473 0.001908073 0.002157981 0.003575626 0.004379944 0.005171488 0.005502775 0.006889609 0.007934124 0.008435080 0.010583573 0.012391082 0.013005665 0.015525902 0.016223948 0.017738911 0.021310597 0.024468080 0.026556897 0.028047540 0.029918413 0.031870265 0.032820022 0.033365183 0.039581424 0.041361713 0.044390601 0.046065295 0.047261539 0.048110813 0.048810137 0.052569323 0.053041760 0.053314673 0.056437217 0.056812433 0.057643766 0.060768945 0.062435948 0.066763717 0.067819361 0.071670807 0.075027062 0.075373832 0.076922140 0.078072001 0.081148226 0.082703260 0.084761160 0.092643107 0.095216451 0.097664946 0.106280444 0.107312002 0.110292074 0.111681747 0.112936728 0.114883370 0.117698864 0.122690166 0.129926681 0.135125700 0.139574164 0.141041803 0.144693026 0.150925372 0.152115622 0.162224366 0.164141822 0.172837000 0.177249694 0.182151308 0.188524562 0.190620082 0.197132216 0.204008559 0.207817307 0.213735240 0.221696735 0.231934583 0.244611464 0.262343312 0.279475843 0.289316193 0.300766373 0.325987206 0.357311339 0.389755124 0.400348430 0.434205910 0.493257819 0.526439780 0.553098576 0.606268278 0.623740343 0.636670157 0.689609681 0.757270055 0.767108941 0.769649218 0.770680683 0.773895554 0.777717194 0.797548768 0.798540488 0.802075448 0.815689510 0.826893067 0.839126228 0.844782044 0.859090111 0.861669344 0.879601415 0.891760504 0.903219338 0.904105847 0.910870716 0.919186615 0.925825766 0.931526767 0.965627908 0.980805653 1.013550765 1.043149591 1.069527305 1.077097619 1.297806040</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">61</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.93464244" y3="0.18359076" z3="1.59876643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.57502745" y3="0.43516236" z3="0.73364313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.88704954" y3="0.42724776" z3="1.32562895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.22734648" y3="0.84928143" z3="2.43695595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.07884326" y3="-1.29462551" z3="1.96695275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.88139966" y3="-1.90972509" z3="1.07001905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.12677341" y3="-1.50415769" z3="2.25642179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.14493912" y3="-1.76098279" z3="3.08955236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.09993619" y3="-1.61425772" z3="2.78887296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.27546819" y3="-2.8334702" z3="3.24993597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.38228047" y3="-1.04569478" z3="4.42249497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.46505546" y3="-1.10400418" z3="4.66872086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.11087108" y3="0.02565132" z3="4.34902529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.63183988" y3="-1.68153827" z3="5.56142288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.77148651" y3="-1.59880029" z3="7.28375591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.21393933" y3="-2.28934485" z3="6.62309945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.20080731" y3="-2.24216235" z3="8.07424836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.79540882" y3="-0.59962476" z3="7.90377794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.33436083" y3="0.06429891" z3="8.60489662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39037194" y3="0.0557962" z3="7.11053718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.34940901" y3="-1.28293879" z3="8.65279694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.98578594" y3="-1.82558447" z3="7.92760647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.07473193" y3="-2.05343872" z3="9.32260833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.2178715" y3="-0.33632101" z3="9.48425904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.98215666" y3="-0.93301622" z3="10.01408049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.59406004" y3="0.12760821" z3="10.2711067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.90903372" y3="0.76062622" z3="8.67775234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.18135663" y3="1.45656031" z3="8.22497289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.58188985" y3="1.35783562" z3="9.31755176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.515914" y3="0.33108142" z3="7.85927144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.84822224" y3="-2.93897675" z3="5.76830836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.13327482" y3="-2.99288966" z3="6.87015987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.88155321" y3="-0.94811396" z3="6.48186481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.77183813" y3="0.12065413" z3="6.26437567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.15047612" y3="1.77570503" z3="7.64214059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.09342517" y3="1.34193054" z3="6.62825708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.04743291" y3="2.86891492" z3="7.53633635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.16098711" y3="1.57025652" z3="8.03912428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.06435804" y3="1.21600933" z3="8.56000578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.07715604" y3="1.3840566" z3="8.09699111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.05365192" y3="1.79030636" z3="9.5030482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.22357287" y3="-0.26295707" z3="8.91830664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08337168" y3="-0.37721261" z3="9.60887274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.34709679" y3="-0.63789626" z3="9.47295448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.53434162" y3="-1.22630961" z3="7.79529558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.46704984" y3="-2.47604874" z3="8.02719045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.33457353" y3="-0.87314434" z3="7.11138465">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.9346,.1836,1.5988;-5.575,.4352,.7336;-3.887,.4272,1.3256;-5.2273,.8493,2.437;-5.0788,-1.2946,1.967;-4.8814,-1.9097,1.07;-6.1268,-1.5042,2.2564;-4.1449,-1.761,3.0896;-3.0999,-1.6143,2.7889;-4.2755,-2.8335,3.2499;-4.3823,-1.0457,4.4225;-5.4651,-1.104,4.6687;-4.1109,.0257,4.349;-3.6318,-1.6815,5.5614;-1.7715,-1.5988,7.2838;-1.2139,-2.2893,6.6231;-2.2008,-2.2422,8.0742;-.7954,-.5996,7.9038;-1.3344,.0643,8.6049;-.3904,.0558,7.1105;.3494,-1.2829,8.6528;.9858,-1.8256,7.9276;-.0747,-2.0534,9.3226;1.2179,-.3363,9.4843;1.9822,-.933,10.0141;.5941,.1276,10.2711;1.909,.7606,8.6778;1.1814,1.4566,8.225;2.5819,1.3578,9.3176;2.5159,.3311,7.8593;-3.8482,-2.939,5.7683;-4.1333,-2.9929,6.8702;-2.8816,-.9481,6.4819;-2.7718,.1207,6.2644;-5.1505,1.7757,7.6421;-5.0934,1.3419,6.6283;-5.0474,2.8689,7.5363;-6.161,1.5703,8.0391;-4.0644,1.216,8.56;-3.0772,1.3841,8.097;-4.0537,1.7903,9.503;-4.2236,-.263,8.9183;-5.0834,-.3772,9.6089;-3.3471,-.6379,9.473;-4.5343,-1.2263,7.7953;-4.467,-2.476,8.0272;-5.3346,-.8731,7.1114;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262128676039</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">0.013096863770 0.002328942831 0.032188012251 0.008421322709</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">-0.125266234 -0.010543632 0.000258432 0.000339300 0.000550446 0.000709847 0.001071915 0.001262250 0.001581882 0.001909660 0.002161966 0.003582084 0.004386532 0.005445947 0.005615677 0.006898072 0.007935101 0.008474316 0.010590274 0.012400550 0.013009271 0.015531564 0.016299380 0.017751294 0.021307944 0.024467371 0.026692277 0.028301392 0.029929445 0.031870574 0.033276884 0.035845843 0.039608469 0.041361698 0.044457414 0.046126540 0.047312150 0.048109753 0.048893089 0.052639299 0.053042931 0.053329347 0.056418483 0.056828068 0.057649523 0.060956838 0.062465197 0.066984079 0.068118687 0.071995903 0.075369289 0.076917543 0.077858837 0.078078460 0.081647284 0.082755149 0.084974919 0.094589174 0.096944600 0.102306163 0.107284511 0.107657094 0.110981143 0.112428945 0.113324092 0.115787804 0.117955304 0.123067441 0.130099446 0.135137783 0.139636097 0.141145946 0.144690869 0.150997210 0.152921942 0.162666501 0.164272349 0.172859470 0.177631087 0.182161349 0.188874603 0.190736165 0.197482904 0.204017129 0.208214629 0.213753326 0.222041874 0.231958456 0.244722828 0.262329699 0.279486636 0.289624062 0.300766038 0.326125421 0.357659496 0.391021057 0.400424753 0.436960630 0.495054444 0.526475995 0.554751827 0.606269639 0.624007334 0.636998413 0.689661025 0.757308807 0.768728632 0.770236584 0.773260234 0.774020478 0.777784899 0.797549067 0.798565577 0.802076635 0.826801598 0.827303785 0.839239792 0.845479697 0.859191990 0.861656464 0.879607360 0.896155911 0.904099231 0.904386508 0.910886292 0.920041883 0.925831106 0.931526185 0.966336693 0.981302324 1.013565656 1.043601788 1.069808658 1.077095745 1.297822649</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">62</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.94367216" y3="0.18189731" z3="1.59590992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.58291082" y3="0.4377128" z3="0.73560099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.90247157" y3="0.42049668" z3="1.32089271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.23206776" y3="0.84818837" z3="2.42549962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.09207721" y3="-1.29402653" z3="1.97193273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.90076385" y3="-1.91490199" z3="1.08125353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.13761666" y3="-1.4986795" z3="2.26906899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.15733458" y3="-1.75842913" z3="3.08884215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.09849219" y3="-1.62662999" z3="2.76516038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.3076562" y3="-2.84511877" z3="3.26392035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.37912046" y3="-1.03546368" z3="4.4230204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.45667829" y3="-1.09113514" z3="4.67255196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.11099502" y3="0.02546045" z3="4.35345919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.62516863" y3="-1.68031947" z3="5.55836709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.76606719" y3="-1.59862341" z3="7.28179159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.20645524" y3="-2.28752916" z3="6.62168889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.19636758" y3="-2.24315654" z3="8.07033064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.79238312" y3="-0.6002318" z3="7.90589265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.33276312" y3="0.0588114" z3="8.61087273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38860937" y3="0.06080788" z3="7.11621982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.35368729" y3="-1.28614397" z3="8.65038826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.99371214" y3="-1.81984617" z3="7.9207699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.06933583" y3="-2.06550251" z3="9.31283545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.21676181" y3="-0.34185961" z3="9.49191756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.98418027" y3="-0.93950032" z3="10.01629509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.58867218" y3="0.11018713" z3="10.28426138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.90313094" y3="0.76873144" z3="8.69636863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.17116193" y3="1.46381646" z3="8.2496585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.57135897" y3="1.36422354" z3="9.34344681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.51411892" y3="0.35192127" z3="7.8731163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.84195727" y3="-2.93792544" z3="5.76451134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.1270418" y3="-2.99164939" z3="6.86717696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.87473799" y3="-0.94807178" z3="6.47888454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.76528447" y3="0.12034258" z3="6.26135654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.14174343" y3="1.77451457" z3="7.6305962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.08023311" y3="1.33878902" z3="6.61791484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.03793211" y3="2.86748072" z3="7.52313339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.15396821" y3="1.57017897" z3="8.02339601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.05991105" y3="1.21627728" z3="8.5542171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.07069321" y3="1.38351101" z3="8.0953986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.05348574" y3="1.79223515" z3="9.49628497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.2205643" y3="-0.26222717" z3="8.91422716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08162309" y3="-0.37499374" z3="9.60330425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.34539366" y3="-0.63697758" z3="9.4709899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.52985069" y3="-1.22652575" z3="7.79189281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.46123618" y3="-2.47633263" z3="8.02362614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.3296053" y3="-0.87444559" z3="7.10710689">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.9437,.1819,1.5959;-5.5829,.4377,.7356;-3.9025,.4205,1.3209;-5.2321,.8482,2.4255;-5.0921,-1.294,1.9719;-4.9008,-1.9149,1.0813;-6.1376,-1.4987,2.2691;-4.1573,-1.7584,3.0888;-3.0985,-1.6266,2.7652;-4.3077,-2.8451,3.2639;-4.3791,-1.0355,4.423;-5.4567,-1.0911,4.6726;-4.111,.0255,4.3535;-3.6252,-1.6803,5.5584;-1.7661,-1.5986,7.2818;-1.2065,-2.2875,6.6217;-2.1964,-2.2432,8.0703;-.7924,-.6002,7.9059;-1.3328,.0588,8.6109;-.3886,.0608,7.1162;.3537,-1.2861,8.6504;.9937,-1.8198,7.9208;-.0693,-2.0655,9.3128;1.2168,-.3419,9.4919;1.9842,-.9395,10.0163;.5887,.1102,10.2843;1.9031,.7687,8.6964;1.1712,1.4638,8.2497;2.5714,1.3642,9.3434;2.5141,.3519,7.8731;-3.842,-2.9379,5.7645;-4.127,-2.9916,6.8672;-2.8747,-.9481,6.4789;-2.7653,.1203,6.2614;-5.1417,1.7745,7.6306;-5.0802,1.3388,6.6179;-5.0379,2.8675,7.5231;-6.154,1.5702,8.0234;-4.0599,1.2163,8.5542;-3.0707,1.3835,8.0954;-4.0535,1.7922,9.4963;-4.2206,-.2622,8.9142;-5.0816,-.375,9.6033;-3.3454,-.637,9.471;-4.5299,-1.2265,7.7919;-4.4612,-2.4763,8.0236;-5.3296,-.8744,7.1071;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262162412908</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">0.008933162977 0.001974645788 0.027321451357 0.008421505137</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">-0.125267124 -0.006471796 0.000264576 0.000377208 0.000549864 0.000710265 0.001080690 0.001314173 0.001580037 0.001917964 0.002177880 0.003583730 0.004392022 0.005479212 0.005741309 0.006909724 0.007936612 0.008575428 0.010587299 0.012426435 0.013034564 0.015616835 0.016293676 0.017833788 0.021319748 0.024466445 0.026686556 0.028288803 0.029930174 0.031870776 0.033282591 0.035739540 0.039633566 0.041362238 0.044452265 0.046152353 0.047324425 0.048110189 0.048893044 0.052641992 0.053048804 0.053332148 0.056414338 0.056833798 0.057648715 0.061006127 0.062467153 0.066990997 0.068402212 0.071996723 0.075374465 0.076920702 0.078069234 0.080097145 0.082154722 0.083046525 0.084979130 0.094695723 0.097063505 0.104248665 0.107307190 0.108718645 0.111248214 0.112734287 0.114139956 0.117404637 0.120375027 0.125536275 0.130509669 0.135202439 0.139668368 0.141503463 0.144690470 0.151057619 0.152943375 0.162958647 0.164485908 0.172860794 0.178482136 0.182189596 0.189697274 0.191886449 0.197462306 0.204043010 0.208379230 0.213786513 0.222227590 0.232631735 0.245030817 0.262472974 0.279523821 0.289584095 0.300767972 0.326112902 0.357734619 0.391325940 0.400446871 0.437335919 0.495673976 0.526494589 0.555073306 0.606329032 0.624225926 0.637337777 0.689673159 0.757309048 0.768802406 0.770269989 0.773818218 0.776765083 0.778692521 0.797553815 0.798622019 0.802081689 0.826880656 0.835468009 0.839426480 0.847718444 0.860527560 0.864839757 0.879607071 0.898435592 0.904098627 0.904908287 0.910974043 0.923400094 0.925846889 0.931727399 0.969149137 0.982253351 1.013658879 1.043621054 1.070367136 1.077152791 1.297867858</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">63</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.95856471" y3="0.17791005" z3="1.60043769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.60445143" y3="0.43856871" z3="0.74455813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.91510964" y3="0.40935834" z3="1.31638083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.23682354" y3="0.84791506" z3="2.43243904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.10490214" y3="-1.29122593" z3="1.9766516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.92666968" y3="-1.91866429" z3="1.0812371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.1515529" y3="-1.48742793" z3="2.28086714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.16545154" y3="-1.76874031" z3="3.08605356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.1183037" y3="-1.64000718" z3="2.76896032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.31116756" y3="-2.8450154" z3="3.25423871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.37684945" y3="-1.03689762" z3="4.42067271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.45378138" y3="-1.08187019" z3="4.6784774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.09184805" y3="0.02953802" z3="4.3410213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.62110112" y3="-1.67929589" z3="5.55467265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.76028101" y3="-1.59865861" z3="7.27874366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.19732021" y3="-2.28455726" z3="6.6173682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.19245329" y3="-2.24726255" z3="8.06424032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.7892466" y3="-0.6003966" z3="7.90912262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.33111179" y3="0.05324771" z3="8.61792776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38758408" y3="0.06562414" z3="7.12300109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.35909314" y3="-1.28692694" z3="8.64961069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.00210434" y3="-1.81204184" z3="7.91660077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.06064477" y3="-2.07259898" z3="9.30493968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.21629517" y3="-0.34527153" z3="9.50215121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.98616838" y3="-0.94458756" z3="10.02122368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.58579315" y3="0.09567975" z3="10.2979484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.89648919" y3="0.77483708" z3="8.7170496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.16076157" y3="1.47044424" z3="8.27697996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.56341341" y3="1.36693454" z3="9.36434481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.50462574" y3="0.36489527" z3="7.89360655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.83754145" y3="-2.93703851" z3="5.76054244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.12234425" y3="-2.9909624" z3="6.86376818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.86862644" y3="-0.94756224" z3="6.47499738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.75775889" y3="0.12030318" z3="6.25680562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.13253183" y3="1.77414855" z3="7.61756159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.06638854" y3="1.33626404" z3="6.60603419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.02782637" y3="2.86681637" z3="7.50825638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.14678792" y3="1.57096218" z3="8.0059775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.05511988" y3="1.2175234" z3="8.54741757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.06351372" y3="1.38423436" z3="8.09312986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.05341397" y3="1.79499949" z3="9.48872847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.21742921" y3="-0.2605145" z3="8.90890705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08048278" y3="-0.37221125" z3="9.59589643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.3438315" y3="-0.63513635" z3="9.46825606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.52418664" y3="-1.22595293" z3="7.78670972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.45553808" y3="-2.47518486" z3="8.01977795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.32368808" y3="-0.87485754" z3="7.10105826">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.9586,.1779,1.6004;-5.6045,.4386,.7446;-3.9151,.4094,1.3164;-5.2368,.8479,2.4324;-5.1049,-1.2912,1.9767;-4.9267,-1.9187,1.0812;-6.1516,-1.4874,2.2809;-4.1655,-1.7687,3.0861;-3.1183,-1.64,2.769;-4.3112,-2.845,3.2542;-4.3768,-1.0369,4.4207;-5.4538,-1.0819,4.6785;-4.0918,.0295,4.341;-3.6211,-1.6793,5.5547;-1.7603,-1.5987,7.2787;-1.1973,-2.2846,6.6174;-2.1925,-2.2473,8.0642;-.7892,-.6004,7.9091;-1.3311,.0532,8.6179;-.3876,.0656,7.123;.3591,-1.2869,8.6496;1.0021,-1.812,7.9166;-.0606,-2.0726,9.3049;1.2163,-.3453,9.5022;1.9862,-.9446,10.0212;.5858,.0957,10.2979;1.8965,.7748,8.717;1.1608,1.4704,8.277;2.5634,1.3669,9.3643;2.5046,.3649,7.8936;-3.8375,-2.937,5.7605;-4.1223,-2.991,6.8638;-2.8686,-.9476,6.475;-2.7578,.1203,6.2568;-5.1325,1.7741,7.6176;-5.0664,1.3363,6.606;-5.0278,2.8668,7.5083;-6.1468,1.571,8.006;-4.0551,1.2175,8.5474;-3.0635,1.3842,8.0931;-4.0534,1.795,9.4887;-4.2174,-.2605,8.9089;-5.0805,-.3722,9.5959;-3.3438,-.6351,9.4683;-4.5242,-1.226,7.7867;-4.4555,-2.4752,8.0198;-5.3237,-.8749,7.1011;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262177379257</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">0.008519135108 0.001531482108 0.033943198309 0.008420611582</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">-0.125267771 -0.005368504 0.000269643 0.000396645 0.000552502 0.000712433 0.001098540 0.001332113 0.001608338 0.001968143 0.002186088 0.003584935 0.004442314 0.005512494 0.005769184 0.006965664 0.007975602 0.008584741 0.010609208 0.012426061 0.013106085 0.015799338 0.016290498 0.017850664 0.021335311 0.024487858 0.026699857 0.028314784 0.029932775 0.031870656 0.033298333 0.036275881 0.039808436 0.041363206 0.044486836 0.046158820 0.047540645 0.048114084 0.048942965 0.052648632 0.053047267 0.053331733 0.056450498 0.056846171 0.057653724 0.061038456 0.062466009 0.066992674 0.068540068 0.072007566 0.075400296 0.076919191 0.078071263 0.080663614 0.082268825 0.083323106 0.085077044 0.094696343 0.097084317 0.104751133 0.107327209 0.108889283 0.111344532 0.112779293 0.114268052 0.117486526 0.120671067 0.127048214 0.130784323 0.135255669 0.139786943 0.143256862 0.144726365 0.151085078 0.153071091 0.162969132 0.164490076 0.172872640 0.179242946 0.182202877 0.189972142 0.195145775 0.197464156 0.204291919 0.208446971 0.214389805 0.222219814 0.233295826 0.245614106 0.262773159 0.279632384 0.289558772 0.300809691 0.326101749 0.357828891 0.391340727 0.400447462 0.437592549 0.495768365 0.526510484 0.555106774 0.606561540 0.624352992 0.637575514 0.689685129 0.757309343 0.768817246 0.770272675 0.773823804 0.777226864 0.780512113 0.797568668 0.798982860 0.802096523 0.826880751 0.836298003 0.839459926 0.847875756 0.860665576 0.870840991 0.879620866 0.898498085 0.904125758 0.904938186 0.911039051 0.925412944 0.925932129 0.932041403 0.972802157 0.983784042 1.013974109 1.043683673 1.070481995 1.077215680 1.297869375</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">64</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.96960678" y3="0.17727137" z3="1.59718248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.63122152" y3="0.42967667" z3="0.74631102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.93127208" y3="0.40736649" z3="1.29905545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.23426071" y3="0.84797196" z3="2.43391776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.12384395" y3="-1.29548301" z3="1.98263726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.95508969" y3="-1.91700024" z3="1.08904622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.16478556" y3="-1.49047055" z3="2.29864451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.16996678" y3="-1.76140588" z3="3.08808102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.12031299" y3="-1.63731252" z3="2.7546693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.32263665" y3="-2.84209442" z3="3.2636766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.36897916" y3="-1.03714743" z3="4.41734041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.44512367" y3="-1.07619465" z3="4.67866331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.09039648" y3="0.02200143" z3="4.33589681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.61535214" y3="-1.67948404" z3="5.55123322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.75513222" y3="-1.59928566" z3="7.2752524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.18966938" y3="-2.2816088" z3="6.61235189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.1872094" y3="-2.25098263" z3="8.05755633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.78697619" y3="-0.60213182" z3="7.9120403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.33118837" y3="0.04683193" z3="8.62289955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38490155" y3="0.06881052" z3="7.13005761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.3617792" y3="-1.28917838" z3="8.65209633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.00718302" y3="-1.80863206" z3="7.91904626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.05627646" y3="-2.07798238" z3="9.30242633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.21515359" y3="-0.35305264" z3="9.50935141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.98794224" y3="-0.95175291" z3="10.0241969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.58416919" y3="0.07977216" z3="10.30735745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.88989065" y3="0.77888402" z3="8.7361725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.15137867" y3="1.47623289" z3="8.30334016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.55073651" y3="1.37010487" z3="9.39828801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.50862186" y3="0.38668867" z3="7.90357959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.83359619" y3="-2.93699143" z3="5.75680734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.11802369" y3="-2.99169536" z3="6.85971876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.86332923" y3="-0.94764627" z3="6.47170309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.75186191" y3="0.12069211" z3="6.2535214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.1231242" y3="1.77460811" z3="7.60577304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.05338029" y3="1.33529594" z3="6.59514046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.01721963" y3="2.8671129" z3="7.49527451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.13897724" y3="1.57263688" z3="7.99046954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.0496787" y3="1.21864379" z3="8.54060265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.05658007" y3="1.38375608" z3="8.08962982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.05086082" y3="1.79767252" z3="9.48061756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.21412832" y3="-0.25867728" z3="8.90397795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07890661" y3="-0.36864321" z3="9.58894025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.34217087" y3="-0.63342683" z3="9.46576005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.51927095" y3="-1.22520417" z3="7.78251589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.45071773" y3="-2.47459648" z3="8.01653378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.31831075" y3="-0.87461298" z3="7.09599736">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.9696,.1773,1.5972;-5.6312,.4297,.7463;-3.9313,.4074,1.2991;-5.2343,.848,2.4339;-5.1238,-1.2955,1.9826;-4.9551,-1.917,1.089;-6.1648,-1.4905,2.2986;-4.17,-1.7614,3.0881;-3.1203,-1.6373,2.7547;-4.3226,-2.8421,3.2637;-4.369,-1.0371,4.4173;-5.4451,-1.0762,4.6787;-4.0904,.022,4.3359;-3.6154,-1.6795,5.5512;-1.7551,-1.5993,7.2753;-1.1897,-2.2816,6.6124;-2.1872,-2.251,8.0576;-.787,-.6021,7.912;-1.3312,.0468,8.6229;-.3849,.0688,7.1301;.3618,-1.2892,8.6521;1.0072,-1.8086,7.919;-.0563,-2.078,9.3024;1.2152,-.3531,9.5094;1.9879,-.9518,10.0242;.5842,.0798,10.3074;1.8899,.7789,8.7362;1.1514,1.4762,8.3033;2.5507,1.3701,9.3983;2.5086,.3867,7.9036;-3.8336,-2.937,5.7568;-4.118,-2.9917,6.8597;-2.8633,-.9476,6.4717;-2.7519,.1207,6.2535;-5.1231,1.7746,7.6058;-5.0534,1.3353,6.5951;-5.0172,2.8671,7.4953;-6.139,1.5726,7.9905;-4.0497,1.2186,8.5406;-3.0566,1.3838,8.0896;-4.0509,1.7977,9.4806;-4.2141,-.2587,8.904;-5.0789,-.3686,9.5889;-3.3422,-.6334,9.4658;-4.5193,-1.2252,7.7825;-4.4507,-2.4746,8.0165;-5.3183,-.8746,7.096;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262108449916</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">0.007818335423 0.001672534862 0.024789385893 0.008422310417</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">-0.125268901 -0.006894815 0.000302660 0.000422883 0.000552585 0.000747187 0.001100611 0.001331364 0.001604303 0.001964562 0.002186645 0.003584663 0.004484837 0.005509074 0.006054683 0.007428933 0.008421589 0.008586362 0.010661217 0.012548969 0.013427756 0.015869570 0.016480211 0.017847573 0.021347878 0.024583893 0.026709591 0.028315217 0.029956135 0.031872121 0.033366672 0.037294749 0.040072257 0.041363720 0.044596520 0.046157475 0.047796498 0.048144792 0.049414703 0.052695860 0.053071355 0.053334523 0.056494892 0.056963684 0.057679986 0.061397952 0.062470323 0.066992418 0.068720810 0.072011014 0.075467211 0.077009946 0.078069769 0.080648736 0.082261471 0.083291240 0.085982991 0.094696969 0.097113662 0.105495720 0.107413329 0.108962684 0.111429524 0.112847597 0.114332168 0.117505322 0.120654914 0.127211369 0.130789490 0.135291515 0.139819687 0.144198000 0.144861496 0.151083255 0.153389339 0.163002633 0.164545616 0.172922674 0.179687082 0.182203648 0.190227627 0.197444135 0.198144943 0.204944289 0.208565496 0.215576664 0.222219639 0.234247781 0.246249638 0.262986735 0.279902730 0.289532147 0.300888434 0.326113041 0.358434511 0.391405442 0.400447249 0.440007360 0.495893424 0.526524158 0.555407748 0.606802395 0.624446582 0.637787056 0.689783963 0.757308283 0.768864663 0.770301312 0.773852186 0.777448586 0.783664777 0.797579983 0.799982251 0.802096506 0.826883228 0.836320886 0.839465346 0.848149689 0.860700325 0.872134900 0.879692228 0.898506098 0.904126294 0.905064573 0.911052440 0.925657564 0.926140503 0.932138908 0.975364077 0.986773465 1.016994268 1.043816669 1.070494238 1.077218227 1.297873625</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">65</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.98263694" y3="0.17154579" z3="1.59450724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.6328124" y3="0.4303284" z3="0.74881531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.94201446" y3="0.39262062" z3="1.28879586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.23965366" y3="0.85282054" z3="2.42637115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.13684586" y3="-1.29674213" z3="1.98567483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.97987907" y3="-1.93100134" z3="1.09143917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.17964721" y3="-1.48264059" z3="2.31257586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.1840626" y3="-1.77000389" z3="3.08278949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.13910502" y3="-1.64842115" z3="2.73897066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.33531836" y3="-2.84480245" z3="3.26742576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.36632341" y3="-1.02616243" z3="4.42021336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.44375186" y3="-1.05286874" z3="4.69267798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.06988308" y3="0.03471305" z3="4.33460064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.60661399" y3="-1.67665015" z3="5.54903487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.74809248" y3="-1.59937846" z3="7.27450372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.18183945" y3="-2.27959644" z3="6.61124611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.18035041" y3="-2.25282092" z3="8.05437974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.78300835" y3="-0.60275102" z3="7.91380536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.32981524" y3="0.0412704" z3="8.62721617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38394999" y3="0.07240319" z3="7.13480186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36799873" y3="-1.28991284" z3="8.64967247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.01962415" y3="-1.79846103" z3="7.91081562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.04963751" y3="-2.09185128" z3="9.29085492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.21422488" y3="-0.35367648" z3="9.51934338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.99006124" y3="-0.95427761" z3="10.02806281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.57626902" y3="0.06527674" z3="10.3230833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.88347714" y3="0.78625941" z3="8.75517707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.14093228" y3="1.48037802" z3="8.32548041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.54349473" y3="1.37239811" z3="9.41222224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.49624994" y3="0.39700363" z3="7.92704075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.82556874" y3="-2.93466774" z3="5.75190062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.11290886" y3="-2.99012104" z3="6.85612718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.85506151" y3="-0.94701713" z3="6.47079821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.74386697" y3="0.12155988" z3="6.25374839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.11685418" y3="1.77328967" z3="7.59671918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.04471443" y3="1.33311871" z3="6.58674397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.01025291" y3="2.86564309" z3="7.48546735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.13365404" y3="1.57220433" z3="7.97888905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.04613756" y3="1.21793759" z3="8.53480886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.05188412" y3="1.38189347" z3="8.08619882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.0494801" y3="1.79836325" z3="9.47391241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.21191291" y3="-0.25885369" z3="8.90000042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07835086" y3="-0.36743409" z3="9.5830084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.34136892" y3="-0.63299581" z3="9.46420539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.5143977" y3="-1.22617808" z3="7.7785235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.44538815" y3="-2.4759682" z3="8.01178836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.31277278" y3="-0.87643587" z3="7.09091362">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.9826,.1715,1.5945;-5.6328,.4303,.7488;-3.942,.3926,1.2888;-5.2397,.8528,2.4264;-5.1368,-1.2967,1.9857;-4.9799,-1.931,1.0914;-6.1796,-1.4826,2.3126;-4.1841,-1.77,3.0828;-3.1391,-1.6484,2.739;-4.3353,-2.8448,3.2674;-4.3663,-1.0262,4.4202;-5.4438,-1.0529,4.6927;-4.0699,.0347,4.3346;-3.6066,-1.6767,5.549;-1.7481,-1.5994,7.2745;-1.1818,-2.2796,6.6112;-2.1804,-2.2528,8.0544;-.783,-.6028,7.9138;-1.3298,.0413,8.6272;-.3839,.0724,7.1348;.368,-1.2899,8.6497;1.0196,-1.7985,7.9108;-.0496,-2.0919,9.2909;1.2142,-.3537,9.5193;1.9901,-.9543,10.0281;.5763,.0653,10.3231;1.8835,.7863,8.7552;1.1409,1.4804,8.3255;2.5435,1.3724,9.4122;2.4962,.397,7.927;-3.8256,-2.9347,5.7519;-4.1129,-2.9901,6.8561;-2.8551,-.947,6.4708;-2.7439,.1216,6.2537;-5.1169,1.7733,7.5967;-5.0447,1.3331,6.5867;-5.0103,2.8656,7.4855;-6.1337,1.5722,7.9789;-4.0461,1.2179,8.5348;-3.0519,1.3819,8.0862;-4.0495,1.7984,9.4739;-4.2119,-.2589,8.9;-5.0784,-.3674,9.583;-3.3414,-.633,9.4642;-4.5144,-1.2262,7.7785;-4.4454,-2.476,8.0118;-5.3128,-.8764,7.0909;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262047111966</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">0.011561081141 0.001788174874 0.036864834935 0.008421566002</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">-0.125274047 -0.005944100 0.000304071 0.000442564 0.000555028 0.000801834 0.001179204 0.001335438 0.001652373 0.001993412 0.002206619 0.003595449 0.004482577 0.005511689 0.006102753 0.007550295 0.008561479 0.008985013 0.010668381 0.012622476 0.013835155 0.015871869 0.017327808 0.017857428 0.021353542 0.024770129 0.026709122 0.028338978 0.030009496 0.031874975 0.033489482 0.037516207 0.040132617 0.041364469 0.044682671 0.046163953 0.047831944 0.048166697 0.050053822 0.052747810 0.053165515 0.053346096 0.056491848 0.057000076 0.057700066 0.061515599 0.062626091 0.067008559 0.069035818 0.072029053 0.075531876 0.077325897 0.078071120 0.080759714 0.082309040 0.083565466 0.088744538 0.094697762 0.097192862 0.106490843 0.107688381 0.109161853 0.111485881 0.113056335 0.114382336 0.117558999 0.120836911 0.127238385 0.130791848 0.135367564 0.139824826 0.144249984 0.144877304 0.151093708 0.153465917 0.163082564 0.164721685 0.172972257 0.179785823 0.182202540 0.191049352 0.197434242 0.199331596 0.205554385 0.208934099 0.216599130 0.222227168 0.235103396 0.246682818 0.262963915 0.280366686 0.289519661 0.300903163 0.326275186 0.358916259 0.392011646 0.400468568 0.444028703 0.496168386 0.526525334 0.555761333 0.606899152 0.624550150 0.637963722 0.689868171 0.757308157 0.768968091 0.770400995 0.773909017 0.777618456 0.786874324 0.797579951 0.801431356 0.802177845 0.826883216 0.836438273 0.839479506 0.848891358 0.860722948 0.872169847 0.879789099 0.898566379 0.904133928 0.905134657 0.911052524 0.925712560 0.926171530 0.932280199 0.976227614 0.989910999 1.024864414 1.043910001 1.071158196 1.077221218 1.297900249</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">66</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.99206589" y3="0.1690523" z3="1.59563217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.66554167" y3="0.42837399" z3="0.75434075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.95615316" y3="0.38468968" z3="1.28408412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.24036989" y3="0.84779932" z3="2.42752191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.15229909" y3="-1.29772535" z3="1.99137205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.00250932" y3="-1.93321579" z3="1.10134176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.19067238" y3="-1.47861052" z3="2.3226142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.18886148" y3="-1.76923434" z3="3.08458392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.14575254" y3="-1.65709274" z3="2.73938856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.34699523" y3="-2.84571661" z3="3.26835912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.36285295" y3="-1.02950876" z3="4.41271949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.43309956" y3="-1.05321775" z3="4.68622621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.06610882" y3="0.02811451" z3="4.32189292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.60470973" y3="-1.67517112" z3="5.54320426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.74320026" y3="-1.59930022" z3="7.26860887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.17230706" y3="-2.27604903" z3="6.60443503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17753134" y3="-2.25699305" z3="8.04529161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.78005987" y3="-0.60391876" z3="7.91658396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.32719868" y3="0.03412916" z3="8.63547743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38131163" y3="0.07918951" z3="7.14238767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.37207137" y3="-1.29462699" z3="8.64804023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.02552296" y3="-1.79492646" z3="7.90754937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.04034799" y3="-2.09796631" z3="9.28391723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.21199572" y3="-0.36323832" z3="9.52710931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.99007782" y3="-0.96203497" z3="10.03354818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.57308345" y3="0.04733397" z3="10.33156016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.87709985" y3="0.79101196" z3="8.77607264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.1320054" y3="1.48764001" z3="8.35317988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.53056127" y3="1.37753554" z3="9.44908707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.50086695" y3="0.41890501" z3="7.93907612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.82364724" y3="-2.93217112" z3="5.74859625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.10812205" y3="-2.98730718" z3="6.85181223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.84963874" y3="-0.94590132" z3="6.463779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.73564483" y3="0.12188324" z3="6.2467023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.10856818" y3="1.77522314" z3="7.58749007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.03402622" y3="1.33359047" z3="6.57821933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.00115826" y3="2.86732194" z3="7.47512211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.12663489" y3="1.5751001" z3="7.96731043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.04049955" y3="1.22063586" z3="8.52922968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.04452454" y3="1.38367327" z3="8.08326638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.04641087" y3="1.80199018" z3="9.46814261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.2084484" y3="-0.25577304" z3="8.89507715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07689528" y3="-0.36320997" z3="9.57597417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.33992513" y3="-0.63075144" z3="9.46200217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.50957116" y3="-1.22346055" z3="7.77394993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.43996741" y3="-2.47232033" z3="8.00828749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.30713756" y3="-0.87441388" z3="7.08518434">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.9921,.1691,1.5956;-5.6655,.4284,.7543;-3.9562,.3847,1.2841;-5.2404,.8478,2.4275;-5.1523,-1.2977,1.9914;-5.0025,-1.9332,1.1013;-6.1907,-1.4786,2.3226;-4.1889,-1.7692,3.0846;-3.1458,-1.6571,2.7394;-4.347,-2.8457,3.2684;-4.3629,-1.0295,4.4127;-5.4331,-1.0532,4.6862;-4.0661,.0281,4.3219;-3.6047,-1.6752,5.5432;-1.7432,-1.5993,7.2686;-1.1723,-2.276,6.6044;-2.1775,-2.257,8.0453;-.7801,-.6039,7.9166;-1.3272,.0341,8.6355;-.3813,.0792,7.1424;.3721,-1.2946,8.648;1.0255,-1.7949,7.9075;-.0403,-2.098,9.2839;1.212,-.3632,9.5271;1.9901,-.962,10.0335;.5731,.0473,10.3316;1.8771,.791,8.7761;1.132,1.4876,8.3532;2.5306,1.3775,9.4491;2.5009,.4189,7.9391;-3.8236,-2.9322,5.7486;-4.1081,-2.9873,6.8518;-2.8496,-.9459,6.4638;-2.7356,.1219,6.2467;-5.1086,1.7752,7.5875;-5.034,1.3336,6.5782;-5.0012,2.8673,7.4751;-6.1266,1.5751,7.9673;-4.0405,1.2206,8.5292;-3.0445,1.3837,8.0833;-4.0464,1.802,9.4681;-4.2084,-.2558,8.8951;-5.0769,-.3632,9.576;-3.3399,-.6308,9.462;-4.5096,-1.2235,7.7739;-4.44,-2.4723,8.0083;-5.3071,-.8744,7.0852;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262061810965</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">0.008306215683 0.001357601181 0.031002253874 0.008421840095</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">-0.125292366 -0.003709823 0.000342182 0.000451906 0.000561900 0.000867379 0.001226945 0.001479799 0.001724284 0.002039920 0.002220658 0.003596093 0.004482115 0.005511634 0.006096239 0.007572961 0.008563393 0.009052855 0.010679637 0.012623371 0.013856443 0.015918469 0.017747682 0.017921503 0.021366134 0.024936691 0.026723629 0.028379257 0.030034694 0.031875574 0.033555682 0.037499793 0.040132653 0.041365172 0.044700181 0.046166409 0.047831961 0.048168618 0.050275982 0.052760072 0.053188855 0.053359823 0.056536061 0.056985412 0.057700517 0.061527770 0.062755597 0.067028900 0.069240167 0.072040679 0.075557491 0.077494583 0.078084895 0.080805902 0.082310319 0.083637379 0.090793009 0.094741487 0.097244415 0.106870081 0.107952984 0.109493791 0.111502298 0.113251451 0.114408451 0.117727026 0.121361904 0.127278900 0.130794751 0.135527114 0.139824835 0.144298601 0.145110459 0.151100107 0.153464938 0.163110177 0.164785172 0.172975094 0.179793048 0.182210275 0.192876843 0.197432027 0.199581647 0.205581215 0.209306949 0.216583934 0.222392285 0.235749690 0.246654983 0.262967794 0.280672783 0.289553299 0.300910759 0.326295906 0.359032850 0.392767696 0.400480749 0.446077765 0.496472474 0.526525235 0.555863819 0.606911176 0.624582841 0.637992663 0.689935492 0.757324104 0.768993876 0.770486839 0.773983478 0.777742834 0.787552704 0.797584527 0.801810063 0.802452527 0.826883961 0.837062218 0.839489060 0.849120713 0.860744236 0.873355867 0.879818218 0.898791757 0.904243275 0.905232458 0.911092609 0.925803932 0.927440411 0.932825050 0.976372604 0.990940668 1.030776276 1.044050481 1.072581184 1.077270147 1.298014972</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">67</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.00752422" y3="0.16387254" z3="1.59012887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.67796068" y3="0.41761892" z3="0.75380335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.97112575" y3="0.37468535" z3="1.25976696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.23937615" y3="0.85186587" z3="2.42638743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.16961772" y3="-1.30000636" z3="1.99582015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.03351157" y3="-1.93852913" z3="1.10494653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.20841344" y3="-1.47284157" z3="2.34099004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.19913589" y3="-1.77403543" z3="3.08062939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.15422772" y3="-1.67196552" z3="2.72188996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.36372207" y3="-2.84900814" z3="3.27048019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.35353042" y3="-1.02478663" z3="4.40958913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.43011985" y3="-1.03297937" z3="4.69589929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.04961531" y3="0.02934595" z3="4.3138152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.59403268" y3="-1.6731734" z3="5.53809135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.73549808" y3="-1.5973094" z3="7.26398591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.16134621" y3="-2.26849085" z3="6.59649994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17003909" y3="-2.26063247" z3="8.03565175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.77703047" y3="-0.60232212" z3="7.91948485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.32880747" y3="0.03121273" z3="8.63803063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37762594" y3="0.08238934" z3="7.14931943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.37511299" y3="-1.29079171" z3="8.65306704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.03222166" y3="-1.78553624" z3="7.91363543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.03870855" y3="-2.1013488" z3="9.28131938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.21053123" y3="-0.36350044" z3="9.53817898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.98941402" y3="-0.96431403" z3="10.0417404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.56888862" y3="0.03920867" z3="10.34275382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.8707642" y3="0.79234067" z3="8.79502933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.12337712" y3="1.48828377" z3="8.37602086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.52359142" y3="1.3734569" z3="9.46518021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.48955321" y3="0.423239" z3="7.96158015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.81353078" y3="-2.93089136" z3="5.74108036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.10053487" y3="-2.98662628" z3="6.84512541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.84201013" y3="-0.94346107" z3="6.45999816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.72912257" y3="0.12505859" z3="6.24342879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.10235671" y3="1.77608272" z3="7.58370735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.0262896" y3="1.33506363" z3="6.57425026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.99471067" y3="2.86835266" z3="7.47214477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.12090402" y3="1.57564383" z3="7.96192053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.03581504" y3="1.22066512" z3="8.526526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.03953531" y3="1.38396294" z3="8.08187928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.04265755" y3="1.80130154" z3="9.46566834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.20451136" y3="-0.25624742" z3="8.89066251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07468914" y3="-0.36428794" z3="9.56927891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.33738811" y3="-0.63159" z3="9.45917876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.50275873" y3="-1.22316071" z3="7.76755102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.4331586" y3="-2.47291205" z3="8.00066474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.299996" y3="-0.873565" z3="7.07857071">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-5.0075,.1639,1.5901;-5.678,.4176,.7538;-3.9711,.3747,1.2598;-5.2394,.8519,2.4264;-5.1696,-1.3,1.9958;-5.0335,-1.9385,1.1049;-6.2084,-1.4728,2.341;-4.1991,-1.774,3.0806;-3.1542,-1.672,2.7219;-4.3637,-2.849,3.2705;-4.3535,-1.0248,4.4096;-5.4301,-1.033,4.6959;-4.0496,.0293,4.3138;-3.594,-1.6732,5.5381;-1.7355,-1.5973,7.264;-1.1613,-2.2685,6.5965;-2.17,-2.2606,8.0357;-.777,-.6023,7.9195;-1.3288,.0312,8.638;-.3776,.0824,7.1493;.3751,-1.2908,8.6531;1.0322,-1.7855,7.9136;-.0387,-2.1013,9.2813;1.2105,-.3635,9.5382;1.9894,-.9643,10.0417;.5689,.0392,10.3428;1.8708,.7923,8.795;1.1234,1.4883,8.376;2.5236,1.3735,9.4652;2.4896,.4232,7.9616;-3.8135,-2.9309,5.7411;-4.1005,-2.9866,6.8451;-2.842,-.9435,6.46;-2.7291,.1251,6.2434;-5.1024,1.7761,7.5837;-5.0263,1.3351,6.5743;-4.9947,2.8684,7.4721;-6.1209,1.5756,7.9619;-4.0358,1.2207,8.5265;-3.0395,1.384,8.0819;-4.0427,1.8013,9.4657;-4.2045,-.2562,8.8907;-5.0747,-.3643,9.5693;-3.3374,-.6316,9.4592;-4.5028,-1.2232,7.7676;-4.4332,-2.4729,8.0007;-5.3,-.8736,7.0786;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262010263584</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">0.004921641026 0.001285430478 0.036065227638 0.008422036993</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">-0.125302447 -0.004844440 0.000308597 0.000495732 0.000560048 0.000909615 0.001228279 0.001639177 0.001970026 0.002202712 0.002804816 0.003615432 0.004509647 0.005536676 0.006084729 0.007616836 0.008565431 0.009052364 0.010700326 0.012641819 0.013862396 0.016652430 0.017823939 0.018156896 0.021388699 0.025144090 0.026762672 0.028437358 0.030043906 0.031875624 0.033569272 0.037645801 0.040133202 0.041367201 0.044711574 0.046165628 0.047828809 0.048168030 0.050299921 0.052760907 0.053192773 0.053371392 0.056522048 0.057088094 0.057707018 0.061874508 0.062751334 0.067042627 0.069427835 0.072049652 0.075645954 0.077622477 0.078087904 0.080800504 0.082308466 0.083630787 0.091043377 0.094743151 0.097239063 0.106989621 0.108122052 0.109786142 0.111524479 0.113308969 0.114430475 0.117841461 0.122146715 0.127367894 0.130807351 0.135744312 0.139824558 0.144354423 0.146241047 0.151099383 0.153687306 0.163109895 0.164782800 0.172982873 0.179799691 0.182264930 0.195302525 0.197637747 0.199593747 0.205801952 0.209555028 0.216664368 0.222498413 0.236124237 0.247353846 0.263150536 0.280840943 0.289975862 0.300976176 0.326313820 0.359069470 0.393433740 0.400516408 0.446368587 0.496662882 0.526526990 0.555859257 0.606921622 0.624685438 0.638059810 0.690224677 0.757354693 0.768996382 0.770498723 0.773994381 0.777761876 0.787709762 0.797585472 0.801832992 0.802470992 0.826889469 0.838379088 0.839557182 0.849115804 0.860743892 0.874558184 0.879828845 0.898978020 0.904275562 0.905953773 0.911116790 0.925833418 0.929238316 0.934036521 0.976391026 0.991146621 1.032184574 1.044174124 1.073770364 1.077368656 1.298058040</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">68</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.01547464" y3="0.15427222" z3="1.58325628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.69218359" y3="0.41069341" z3="0.7504099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.98397071" y3="0.35934406" z3="1.25180743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.24471066" y3="0.84325802" z3="2.41107052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.17957136" y3="-1.3069434" z3="1.99770195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.0526384" y3="-1.95229881" z3="1.10832931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.21353673" y3="-1.47744476" z3="2.35118206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.20656836" y3="-1.77424679" z3="3.08111623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.17234265" y3="-1.66758568" z3="2.71437964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.36558591" y3="-2.84421117" z3="3.28336862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.35305105" y3="-1.0189205" z3="4.40879125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.41908786" y3="-1.02554673" z3="4.69377124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.04166958" y3="0.03481502" z3="4.30428524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.59087855" y3="-1.66943615" z3="5.53514019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.73183426" y3="-1.59576965" z3="7.2598649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.15869457" y3="-2.26648101" z3="6.59382206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.16447776" y3="-2.2580173" z3="8.03066122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.77429139" y3="-0.603969" z3="7.91596064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.32580397" y3="0.02628878" z3="8.63745868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37597664" y3="0.08581368" z3="7.14906698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.37742483" y3="-1.29802042" z3="8.64526289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.04171435" y3="-1.78062241" z3="7.89936469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.03611534" y3="-2.11815403" z3="9.26481185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.20548178" y3="-0.37362376" z3="9.54542338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.9861048" y3="-0.97584839" z3="10.04486702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.55610323" y3="0.01541859" z3="10.3573559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.86517809" y3="0.80008872" z3="8.81618465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.11606581" y3="1.49510218" z3="8.39936027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.51035869" y3="1.38165596" z3="9.50124544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.49757837" y3="0.44733456" z3="7.97531838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.80832927" y3="-2.92801051" z3="5.73736381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.09579722" y3="-2.9844916" z3="6.84119539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.83825968" y3="-0.94081494" z3="6.45725379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.72511814" y3="0.12696622" z3="6.23999604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.09660799" y3="1.78073469" z3="7.58374416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.02321142" y3="1.34047541" z3="6.57426798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.98727571" y3="2.87284458" z3="7.47270843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.1144696" y3="1.58198417" z3="7.96343006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.0297973" y3="1.22247647" z3="8.52424896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.03414778" y3="1.38436082" z3="8.07850528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.03430147" y3="1.80235739" z3="9.4634484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.2000816" y3="-0.2541383" z3="8.88794334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07045254" y3="-0.36115664" z3="9.56592559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.33364608" y3="-0.63047685" z3="9.45675786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.49863482" y3="-1.22043439" z3="7.7648723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.42956159" y3="-2.47015957" z3="7.99733214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.29533781" y3="-0.87012491" z3="7.07571949">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-5.0155,.1543,1.5833;-5.6922,.4107,.7504;-3.984,.3593,1.2518;-5.2447,.8433,2.4111;-5.1796,-1.3069,1.9977;-5.0526,-1.9523,1.1083;-6.2135,-1.4774,2.3512;-4.2066,-1.7742,3.0811;-3.1723,-1.6676,2.7144;-4.3656,-2.8442,3.2834;-4.3531,-1.0189,4.4088;-5.4191,-1.0255,4.6938;-4.0417,.0348,4.3043;-3.5909,-1.6694,5.5351;-1.7318,-1.5958,7.2599;-1.1587,-2.2665,6.5938;-2.1645,-2.258,8.0307;-.7743,-.604,7.916;-1.3258,.0263,8.6375;-.376,.0858,7.1491;.3774,-1.298,8.6453;1.0417,-1.7806,7.8994;-.0361,-2.1182,9.2648;1.2055,-.3736,9.5454;1.9861,-.9758,10.0449;.5561,.0154,10.3574;1.8652,.8001,8.8162;1.1161,1.4951,8.3994;2.5104,1.3817,9.5012;2.4976,.4473,7.9753;-3.8083,-2.928,5.7374;-4.0958,-2.9845,6.8412;-2.8383,-.9408,6.4573;-2.7251,.127,6.24;-5.0966,1.7807,7.5837;-5.0232,1.3405,6.5743;-4.9873,2.8728,7.4727;-6.1145,1.582,7.9634;-4.0298,1.2225,8.5242;-3.0341,1.3844,8.0785;-4.0343,1.8024,9.4634;-4.2001,-.2541,8.8879;-5.0705,-.3612,9.5659;-3.3336,-.6305,9.4568;-4.4986,-1.2204,7.7649;-4.4296,-2.4702,7.9973;-5.2953,-.8701,7.0757;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261934334414</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">0.007114387277 0.001475117786 0.024614402625 0.008421606104</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">-0.125300396 -0.004839154 0.000310708 0.000470984 0.000562274 0.000943320 0.001243429 0.001694167 0.001994738 0.002215439 0.003317834 0.003814390 0.004632099 0.005620016 0.006179573 0.007644067 0.008603109 0.009054249 0.010699177 0.012700330 0.013863612 0.017408751 0.017843381 0.018778960 0.021398566 0.025337054 0.026790774 0.028466592 0.030052946 0.031875732 0.033569179 0.037693430 0.040161987 0.041380112 0.044760984 0.046168531 0.047841209 0.048168051 0.050332354 0.052760853 0.053191832 0.053371444 0.056620751 0.057294788 0.057721540 0.062090565 0.062919304 0.067420109 0.069613285 0.072270068 0.075865345 0.078060580 0.078086269 0.080957665 0.082310900 0.083686970 0.091161862 0.094782808 0.097361308 0.107014636 0.108309436 0.109959527 0.111646606 0.113303560 0.114470794 0.117891707 0.122802678 0.127499865 0.130867308 0.135973618 0.139827151 0.144351890 0.147625186 0.151117129 0.154216164 0.163112009 0.164818859 0.173005363 0.179852725 0.182336569 0.196149131 0.198684325 0.199597357 0.207542986 0.209771516 0.216990571 0.222600354 0.236305276 0.250479561 0.263539334 0.280946334 0.290831598 0.301020476 0.326734214 0.359285783 0.393737377 0.400516283 0.446364526 0.496749435 0.526534789 0.555927348 0.607160044 0.624785798 0.638132550 0.690703289 0.757426941 0.769041892 0.770538360 0.774019720 0.777781095 0.789360184 0.797597477 0.801935257 0.802472675 0.826897229 0.839421517 0.840302908 0.849195469 0.860776981 0.875427882 0.879898094 0.899350150 0.904305225 0.907744938 0.911224480 0.925999056 0.930742240 0.936761280 0.976391022 0.991153215 1.032312978 1.044185673 1.074491931 1.077505356 1.298081250</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">69</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.02449133" y3="0.14641913" z3="1.57826542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.71092655" y3="0.40386019" z3="0.75147501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.99034892" y3="0.34005922" z3="1.23495678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.23899118" y3="0.8454618" z3="2.40879998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.19656093" y3="-1.31291368" z3="1.99917223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.07708596" y3="-1.96327397" z3="1.11617458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.22990426" y3="-1.47289005" z3="2.35897654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.21317131" y3="-1.78168491" z3="3.07573754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.17368589" y3="-1.69095778" z3="2.69969352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.38373517" y3="-2.85347553" z3="3.28137605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.34314926" y3="-1.01717031" z3="4.39744255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.41581519" y3="-1.00826606" z3="4.69485897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.02533262" y3="0.03257165" z3="4.2892653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.58485803" y3="-1.66499774" z3="5.52622203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.72622236" y3="-1.59336756" z3="7.25182823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.14768184" y3="-2.25747467" z3="6.58034097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.16183268" y3="-2.26512441" z3="8.01713221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.7721569" y3="-0.60137029" z3="7.91917999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.32668621" y3="0.02223692" z3="8.64549123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37374973" y3="0.09637248" z3="7.15730017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.38074678" y3="-1.29605159" z3="8.64546439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.04461634" y3="-1.77418648" z3="7.90128072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.02906526" y3="-2.11725751" z3="9.25895256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.20234918" y3="-0.37617431" z3="9.55303567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.98288501" y3="-0.97877446" z3="10.05135549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.55308442" y3="0.00821884" z3="10.35944783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.85907828" y3="0.80100606" z3="8.83478786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.10785906" y3="1.49736729" z3="8.42208059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.50002412" y3="1.37921624" z3="9.52200669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.48861308" y3="0.45185114" z3="7.99993278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.80591688" y3="-2.92152586" z3="5.73037928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.09141526" y3="-2.97914435" z3="6.83307426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.8325308" y3="-0.93684105" z3="6.44969043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.71891595" y3="0.13249496" z3="6.23565703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.09258281" y3="1.78475011" z3="7.58894953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.02131686" y3="1.34754427" z3="6.57747233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.98286916" y3="2.87730706" z3="7.48126923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.11015909" y3="1.58520185" z3="7.97014379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.02391547" y3="1.22353644" z3="8.52569058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.02859707" y3="1.38622542" z3="8.07859648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.02674781" y3="1.80065985" z3="9.46715085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.19455758" y3="-0.25399228" z3="8.88550899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.06527885" y3="-0.36258631" z3="9.56318825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.32862654" y3="-0.63232483" z3="9.45388592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.4934505" y3="-1.21764246" z3="7.76034011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.42451759" y3="-2.46735236" z3="7.99087496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.28989054" y3="-0.8662028" z3="7.07144595">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-5.0245,.1464,1.5783;-5.7109,.4039,.7515;-3.9903,.3401,1.235;-5.239,.8455,2.4088;-5.1966,-1.3129,1.9992;-5.0771,-1.9633,1.1162;-6.2299,-1.4729,2.359;-4.2132,-1.7817,3.0757;-3.1737,-1.691,2.6997;-4.3837,-2.8535,3.2814;-4.3431,-1.0172,4.3974;-5.4158,-1.0083,4.6949;-4.0253,.0326,4.2893;-3.5849,-1.665,5.5262;-1.7262,-1.5934,7.2518;-1.1477,-2.2575,6.5803;-2.1618,-2.2651,8.0171;-.7722,-.6014,7.9192;-1.3267,.0222,8.6455;-.3737,.0964,7.1573;.3807,-1.2961,8.6455;1.0446,-1.7742,7.9013;-.0291,-2.1173,9.259;1.2023,-.3762,9.553;1.9829,-.9788,10.0514;.5531,.0082,10.3594;1.8591,.801,8.8348;1.1079,1.4974,8.4221;2.5,1.3792,9.522;2.4886,.4519,7.9999;-3.8059,-2.9215,5.7304;-4.0914,-2.9791,6.8331;-2.8325,-.9368,6.4497;-2.7189,.1325,6.2357;-5.0926,1.7848,7.5889;-5.0213,1.3475,6.5775;-4.9829,2.8773,7.4813;-6.1102,1.5852,7.9701;-4.0239,1.2235,8.5257;-3.0286,1.3862,8.0786;-4.0267,1.8007,9.4672;-4.1946,-.254,8.8855;-5.0653,-.3626,9.5632;-3.3286,-.6323,9.4539;-4.4935,-1.2176,7.7603;-4.4245,-2.4674,7.9909;-5.2899,-.8662,7.0714;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261946468106</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">0.005354840120 0.001155588942 0.025346486866 0.008424514210</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">-0.125302352 -0.002988750 0.000258720 0.000467091 0.000573268 0.000944985 0.001275127 0.001727089 0.001995683 0.002242705 0.003313808 0.003864861 0.004666105 0.005616914 0.006308116 0.007639153 0.008816385 0.009100500 0.010781334 0.012727714 0.013876722 0.017389194 0.017837341 0.018916421 0.021397028 0.025370648 0.026797003 0.028468791 0.030088440 0.031875726 0.033572548 0.037719211 0.040163981 0.041400662 0.044840101 0.046169356 0.047922793 0.048173473 0.050376870 0.052760140 0.053198255 0.053372631 0.056629379 0.057359596 0.057724858 0.062084136 0.063061184 0.067728040 0.069844768 0.072354567 0.075986664 0.078077185 0.079118171 0.080948645 0.082369652 0.083684763 0.091696534 0.094882749 0.097606521 0.107012798 0.108457660 0.110080720 0.111824007 0.113302141 0.114514722 0.117895480 0.123143955 0.127568866 0.131011735 0.136084839 0.139834728 0.144351742 0.147837558 0.151131731 0.154743952 0.163113117 0.164813403 0.173025441 0.179871288 0.182367873 0.196221305 0.199122604 0.199638455 0.208691166 0.210378421 0.217058372 0.222609825 0.236316762 0.252470390 0.263835934 0.280940561 0.291532948 0.301044488 0.326736340 0.359371757 0.393734155 0.400517149 0.446708843 0.496751257 0.526539500 0.555992257 0.607886249 0.624865689 0.638255651 0.690690676 0.757501573 0.769072876 0.770662075 0.774159203 0.777967107 0.790934528 0.797641149 0.802187465 0.802621963 0.826905044 0.839476556 0.841718356 0.849409527 0.860776712 0.876119861 0.880123420 0.899933511 0.904304001 0.908814444 0.911224193 0.926615075 0.931008225 0.939185267 0.976503915 0.991266042 1.032540167 1.044226921 1.074689389 1.077571419 1.298252031</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">70</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.03457366" y3="0.13719416" z3="1.56548569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.72252296" y3="0.3842489" z3="0.73947289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.00741368" y3="0.33282715" z3="1.20961029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.24161524" y3="0.83618922" z3="2.39283759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.2037884" y3="-1.31637292" z3="2.00080519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.09548266" y3="-1.97396149" z3="1.11726983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.23700425" y3="-1.47135135" z3="2.37135697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.22035317" y3="-1.78544489" z3="3.07349279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.18603779" y3="-1.70110108" z3="2.69648726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.39170444" y3="-2.85333001" z3="3.28406716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.34177926" y3="-1.01419392" z3="4.39193298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.40758163" y3="-0.99995838" z3="4.68769833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.01824297" y3="0.03297293" z3="4.27664981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.58016835" y3="-1.66321028" z3="5.52022507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.72214884" y3="-1.590376" z3="7.24587722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.14233009" y3="-2.25238637" z3="6.57570192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.15604428" y3="-2.26103771" z3="8.00898965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.77009236" y3="-0.60039135" z3="7.91545673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.32653682" y3="0.0235248" z3="8.63704193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.36962185" y3="0.09248591" z3="7.15533997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.38036858" y3="-1.2942972" z3="8.64703169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.05302493" y3="-1.76427443" z3="7.9019292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.0338192" y3="-2.12550005" z3="9.25148929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.19599929" y3="-0.37780933" z3="9.56288025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.97606296" y3="-0.97991725" z3="10.06219073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.53805034" y3="-0.00117905" z3="10.37028558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.85154592" y3="0.80220514" z3="8.85317415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.10090776" y3="1.4955213" z3="8.43755323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.48702469" y3="1.37945608" z3="9.54612637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.49238045" y3="0.46238147" z3="8.01714132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.79923701" y3="-2.92126118" z3="5.72337548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.08742957" y3="-2.97651776" z3="6.8257736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.82850284" y3="-0.9342523" z3="6.44309274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.71408373" y3="0.13299536" z3="6.22578607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.08678372" y3="1.79254148" z3="7.60202112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.020952" y3="1.3604396" z3="6.5880713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.97603811" y3="2.88554842" z3="7.49959632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.10258669" y3="1.59233446" z3="7.98720301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.01483143" y3="1.22441867" z3="8.53081719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.02161407" y3="1.38788935" z3="8.07975827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.01181286" y3="1.79650255" z3="9.4752088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.18702163" y3="-0.25485033" z3="8.88377022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.05694454" y3="-0.36543041" z3="9.56212565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.32090257" y3="-0.63663358" z3="9.44947016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.48871186" y3="-1.21408981" z3="7.75489512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.42239181" y3="-2.46490686" z3="7.98196895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.28414261" y3="-0.85830439" z3="7.06681673">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-5.0346,.1372,1.5655;-5.7225,.3842,.7395;-4.0074,.3328,1.2096;-5.2416,.8362,2.3928;-5.2038,-1.3164,2.0008;-5.0955,-1.974,1.1173;-6.237,-1.4714,2.3714;-4.2204,-1.7854,3.0735;-3.186,-1.7011,2.6965;-4.3917,-2.8533,3.2841;-4.3418,-1.0142,4.3919;-5.4076,-1,4.6877;-4.0182,.033,4.2766;-3.5802,-1.6632,5.5202;-1.7221,-1.5904,7.2459;-1.1423,-2.2524,6.5757;-2.156,-2.261,8.009;-.7701,-.6004,7.9155;-1.3265,.0235,8.637;-.3696,.0925,7.1553;.3804,-1.2943,8.647;1.053,-1.7643,7.9019;-.0338,-2.1255,9.2515;1.196,-.3778,9.5629;1.9761,-.9799,10.0622;.5381,-.0012,10.3703;1.8515,.8022,8.8532;1.1009,1.4955,8.4376;2.487,1.3795,9.5461;2.4924,.4624,8.0171;-3.7992,-2.9213,5.7234;-4.0874,-2.9765,6.8258;-2.8285,-.9343,6.4431;-2.7141,.133,6.2258;-5.0868,1.7925,7.602;-5.021,1.3604,6.5881;-4.976,2.8855,7.4996;-6.1026,1.5923,7.9872;-4.0148,1.2244,8.5308;-3.0216,1.3879,8.0798;-4.0118,1.7965,9.4752;-4.187,-.2549,8.8838;-5.0569,-.3654,9.5621;-3.3209,-.6366,9.4495;-4.4887,-1.2141,7.7549;-4.4224,-2.4649,7.982;-5.2841,-.8583,7.0668;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261918218440</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">0.004449800970 0.001032827804 0.029938991375 0.008419861672</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">-0.125299890 -0.003387349 0.000109109 0.000523946 0.000619278 0.000952327 0.001272136 0.001746408 0.002015265 0.002245098 0.003321180 0.003877713 0.004670508 0.005625281 0.006394604 0.007652334 0.008915244 0.009297170 0.011308177 0.012741022 0.013887824 0.017505583 0.017957847 0.018970761 0.021447506 0.025389494 0.026981750 0.028485759 0.030165143 0.031879952 0.033619901 0.037758112 0.040168647 0.041417217 0.044902039 0.046169509 0.047989209 0.048211976 0.050573281 0.052759565 0.053272348 0.053372543 0.056638882 0.057365883 0.057724498 0.062362412 0.063125152 0.067814539 0.070002373 0.072348337 0.075975824 0.078085251 0.080096296 0.081102401 0.082496902 0.083686793 0.092296129 0.094915041 0.097953937 0.107023514 0.108616261 0.110181823 0.111975805 0.113301875 0.114547760 0.117927532 0.123254973 0.127609872 0.131095408 0.136167288 0.139835606 0.144350807 0.147904423 0.151132692 0.154991342 0.163118655 0.164829615 0.173049618 0.179889000 0.182380322 0.196276218 0.199138497 0.199798391 0.209027751 0.211126130 0.217055581 0.222662356 0.236740024 0.252962444 0.263914824 0.280979213 0.291561935 0.301042663 0.326798191 0.359368242 0.393897566 0.400547654 0.446910078 0.496806208 0.526542476 0.556047478 0.609678976 0.624872775 0.638295108 0.690834691 0.757651564 0.769106888 0.770812938 0.774306961 0.778059224 0.791567963 0.797670119 0.802352685 0.803046602 0.826905473 0.839479231 0.842306069 0.849488336 0.860830178 0.876796501 0.880220859 0.901039876 0.904422457 0.909006256 0.911253534 0.927068996 0.931049252 0.940393278 0.976617946 0.991488421 1.032659942 1.044391142 1.074712894 1.077657157 1.298274703</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">71</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.03546122" y3="0.12354688" z3="1.55370735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.72550906" y3="0.37830673" z3="0.73185275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.00391662" y3="0.30519811" z3="1.19813761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.23709813" y3="0.83485862" z3="2.37633484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.21284689" y3="-1.32984223" z3="1.9932661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.10728213" y3="-1.98931008" z3="1.1157047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.24189094" y3="-1.47974392" z3="2.36513417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.22385848" y3="-1.79142" z3="3.0671424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.18972748" y3="-1.70945907" z3="2.67716108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.3974717" y3="-2.85796893" z3="3.2899235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.33497982" y3="-1.01062644" z3="4.38454794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.4042345" y3="-0.98677598" z3="4.68825695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.00460641" y3="0.03550399" z3="4.26056367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.57812638" y3="-1.65700887" z3="5.51490042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.72142005" y3="-1.58778175" z3="7.23979864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.14259339" y3="-2.24895384" z3="6.56795863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.15510242" y3="-2.26165559" z3="8.0020998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.76985149" y3="-0.59908815" z3="7.91055771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.32723664" y3="0.0230971" z3="8.63533832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.36708066" y3="0.10092765" z3="7.15271639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.37815324" y3="-1.29692977" z3="8.64184324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.04863507" y3="-1.76985444" z3="7.90343394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.03528979" y3="-2.1180028" z3="9.24771122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.19018331" y3="-0.38342948" z3="9.56296677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.96959148" y3="-0.98925245" z3="10.06065549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.5317894" y3="-0.01240924" z3="10.37255268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.84838876" y3="0.80880521" z3="8.86261062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.098723" y3="1.5069342" z3="8.44894899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.47962919" y3="1.38193233" z3="9.56717064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.48901732" y3="0.47316078" z3="8.02750173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.79789771" y3="-2.9149107" z3="5.71764532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.08771459" y3="-2.97277542" z3="6.81918642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.82839593" y3="-0.9292805" z3="6.44035143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.71460113" y3="0.14024943" z3="6.22643818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.08657158" y3="1.80077916" z3="7.62349057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.03163154" y3="1.37442466" z3="6.60701129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.97412336" y3="2.89398126" z3="7.52627995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.09867015" y3="1.60135843" z3="8.01714201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.00776337" y3="1.22406858" z3="8.53848185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.01876023" y3="1.38689031" z3="8.07926865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.99419996" y3="1.79067143" z3="9.48560555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.18081294" y3="-0.25619242" z3="8.88496145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.04850897" y3="-0.36847021" z3="9.56566216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.3135015" y3="-0.64205218" z3="9.44608146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.48676881" y3="-1.21034861" z3="7.75302002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.42411202" y3="-2.46162572" z3="7.97718887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.28197679" y3="-0.8501888" z3="7.06703836">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a29" 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 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" 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:-5.0355,.1235,1.5537;-5.7255,.3783,.7319;-4.0039,.3052,1.1981;-5.2371,.8349,2.3763;-5.2128,-1.3298,1.9933;-5.1073,-1.9893,1.1157;-6.2419,-1.4797,2.3651;-4.2239,-1.7914,3.0671;-3.1897,-1.7095,2.6772;-4.3975,-2.858,3.2899;-4.335,-1.0106,4.3845;-5.4042,-.9868,4.6883;-4.0046,.0355,4.2606;-3.5781,-1.657,5.5149;-1.7214,-1.5878,7.2398;-1.1426,-2.249,6.568;-2.1551,-2.2617,8.0021;-.7699,-.5991,7.9106;-1.3272,.0231,8.6353;-.3671,.1009,7.1527;.3782,-1.2969,8.6418;1.0486,-1.7699,7.9034;-.0353,-2.118,9.2477;1.1902,-.3834,9.563;1.9696,-.9893,10.0607;.5318,-.0124,10.3726;1.8484,.8088,8.8626;1.0987,1.5069,8.4489;2.4796,1.3819,9.5672;2.489,.4732,8.0275;-3.7979,-2.9149,5.7176;-4.0877,-2.9728,6.8192;-2.8284,-.9293,6.4404;-2.7146,.1402,6.2264;-5.0866,1.8008,7.6235;-5.0316,1.3744,6.607;-4.9741,2.894,7.5263;-6.0987,1.6014,8.0171;-4.0078,1.2241,8.5385;-3.0188,1.3869,8.0793;-3.9942,1.7907,9.4856;-4.1808,-.2562,8.885;-5.0485,-.3685,9.5657;-3.3135,-.6421,9.4461;-4.4868,-1.2103,7.753;-4.4241,-2.4616,7.9772;-5.282,-.8502,7.067;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261868084576</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">0.007020344495 0.001308306648 0.032568148308 0.008421796717</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">-0.125305724 -0.005339708 -0.000030573 0.000511137 0.000600854 0.001029772 0.001342969 0.001797879 0.002065299 0.002340757 0.003321846 0.003983703 0.004712696 0.005685361 0.006627774 0.007668062 0.008919513 0.009282834 0.012287233 0.012740664 0.013969736 0.017460208 0.018344852 0.019712008 0.021730415 0.025571308 0.027290860 0.028697178 0.030320424 0.031898207 0.033763808 0.037799682 0.040182620 0.041424451 0.044903579 0.046169994 0.048057929 0.048341789 0.050960617 0.052771448 0.053359019 0.053743920 0.056666271 0.057620204 0.057744873 0.062743119 0.063165678 0.067814713 0.070237023 0.072569404 0.075997337 0.078109359 0.080174643 0.082000946 0.083338181 0.083709918 0.092504399 0.094911715 0.098275164 0.107090201 0.108753329 0.110319894 0.112059038 0.113310424 0.114556292 0.117964355 0.123357730 0.127774113 0.131151816 0.136163546 0.139838978 0.144361266 0.148006319 0.151142846 0.155137051 0.163119335 0.164870699 0.173123610 0.179911120 0.182558286 0.196406846 0.199200143 0.200235951 0.209045012 0.211225694 0.217068714 0.222796876 0.236791374 0.252960330 0.263926651 0.281112225 0.291518338 0.301043409 0.327559358 0.359518265 0.394750084 0.400559003 0.447266088 0.497210632 0.526543309 0.556166969 0.613582255 0.624880711 0.638354410 0.691502398 0.758258900 0.769502848 0.771148345 0.774572497 0.778125349 0.791691159 0.797672323 0.802393505 0.803202586 0.826905598 0.839487600 0.842449500 0.850037364 0.860895201 0.878151705 0.880595574 0.902043794 0.904562698 0.909016775 0.911272798 0.927239853 0.931060825 0.941036299 0.976696509 0.991480485 1.032717959 1.044496591 1.074717325 1.077845683 1.298300860</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">72</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.0317435" y3="0.1139222" z3="1.54183854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.72794679" y3="0.36238866" z3="0.71930672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.00345524" y3="0.29475496" z3="1.18295126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.22960741" y3="0.82273926" z3="2.36394154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.21116309" y3="-1.33645551" z3="1.98985542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.10994172" y3="-2.0036636" z3="1.11329097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.24290563" y3="-1.48256667" z3="2.36625563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.22228823" y3="-1.79472517" z3="3.06440286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.19031154" y3="-1.71721153" z3="2.67814854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.3976181" y3="-2.86012222" z3="3.28959373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.33435062" y3="-1.01117931" z3="4.37417148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.4000049" y3="-0.9851819" z3="4.67353457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.00532591" y3="0.0310459" z3="4.25034857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.57884601" y3="-1.65510961" z3="5.50841337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.72218127" y3="-1.58333959" z3="7.23377711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.1392738" y3="-2.23981086" z3="6.55780626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.15702275" y3="-2.2628543" z3="7.99268382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.77216611" y3="-0.59325391" z3="7.91189792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.33021338" y3="0.02657299" z3="8.63841518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37030207" y3="0.1072369" z3="7.15557353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.37652076" y3="-1.29254557" z3="8.64093234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.05754948" y3="-1.75119291" z3="7.88755649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.03988747" y3="-2.14134413" z3="9.23383321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.18461724" y3="-0.37913708" z3="9.57156638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.96221139" y3="-0.98513915" z3="10.0703719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.52600318" y3="-0.00474103" z3="10.37420472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.84359122" y3="0.80300406" z3="8.87065143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.09528736" y3="1.49990464" z3="8.45456066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.47592547" y3="1.37565833" z3="9.5641771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.48440057" y3="0.46477545" z3="8.03877281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.79955053" y3="-2.91183963" z3="5.71428112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.08878385" y3="-2.96783817" z3="6.81343624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.82997258" y3="-0.92561373" z3="6.43365085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.7164555" y3="0.14320254" z3="6.21951661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.08754816" y3="1.81062034" z3="7.64738126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.0435149" y3="1.3913927" z3="6.62677271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.97316972" y3="2.90436138" z3="7.55686148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.096733" y3="1.610752" z3="8.04971015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.00091524" y3="1.22516431" z3="8.54786428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.01556508" y3="1.38830038" z3="8.07992145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.97653907" y3="1.78559122" z3="9.49902417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.17520896" y3="-0.25649542" z3="8.8870464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.04033477" y3="-0.37041406" z3="9.57080022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.30663437" y3="-0.64695591" z3="9.44313166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.48732037" y3="-1.20523139" z3="7.75250571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.42672773" y3="-2.45726684" z3="7.97244041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.28206133" y3="-0.84082175" z3="7.06817305">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a29" 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 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" 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:-5.0317,.1139,1.5418;-5.7279,.3624,.7193;-4.0035,.2948,1.183;-5.2296,.8227,2.3639;-5.2112,-1.3365,1.9899;-5.1099,-2.0037,1.1133;-6.2429,-1.4826,2.3663;-4.2223,-1.7947,3.0644;-3.1903,-1.7172,2.6781;-4.3976,-2.8601,3.2896;-4.3344,-1.0112,4.3742;-5.4,-.9852,4.6735;-4.0053,.031,4.2503;-3.5788,-1.6551,5.5084;-1.7222,-1.5833,7.2338;-1.1393,-2.2398,6.5578;-2.157,-2.2629,7.9927;-.7722,-.5933,7.9119;-1.3302,.0266,8.6384;-.3703,.1072,7.1556;.3765,-1.2925,8.6409;1.0575,-1.7512,7.8876;-.0399,-2.1413,9.2338;1.1846,-.3791,9.5716;1.9622,-.9851,10.0704;.526,-.0047,10.3742;1.8436,.803,8.8707;1.0953,1.4999,8.4546;2.4759,1.3757,9.5642;2.4844,.4648,8.0388;-3.7996,-2.9118,5.7143;-4.0888,-2.9678,6.8134;-2.83,-.9256,6.4337;-2.7165,.1432,6.2195;-5.0875,1.8106,7.6474;-5.0435,1.3914,6.6268;-4.9732,2.9044,7.5569;-6.0967,1.6108,8.0497;-4.0009,1.2252,8.5479;-3.0156,1.3883,8.0799;-3.9765,1.7856,9.499;-4.1752,-.2565,8.887;-5.0403,-.3704,9.5708;-3.3066,-.647,9.4431;-4.4873,-1.2052,7.7525;-4.4267,-2.4573,7.9724;-5.2821,-.8408,7.0682;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261763888103</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">0.010446468857 0.001938714776 0.035305222743 0.008421083060</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">-0.125326847 -0.008983770 0.000066220 0.000510893 0.000626417 0.001027673 0.001389993 0.001940068 0.002073117 0.002470668 0.003322215 0.004161024 0.004767482 0.005796845 0.007041611 0.007672300 0.008946602 0.009370305 0.012404429 0.012795955 0.014360980 0.017902932 0.018699388 0.020465233 0.023101453 0.026144929 0.027530259 0.029228289 0.030501931 0.031940942 0.033732221 0.037865983 0.040420541 0.041425643 0.044941388 0.046281505 0.048072794 0.048507091 0.051402530 0.052792565 0.053363611 0.054611053 0.056688304 0.057699929 0.060614593 0.062837180 0.063226629 0.067817703 0.070502586 0.072984785 0.076073675 0.078135909 0.080406629 0.082233403 0.083661003 0.084876223 0.092499702 0.095004773 0.098407466 0.107237808 0.108848139 0.110368329 0.112109023 0.113309814 0.114564156 0.118104978 0.123505862 0.128642418 0.131146408 0.136342111 0.139839864 0.144612893 0.148379443 0.151354468 0.155175410 0.163120036 0.164888348 0.173152852 0.180103833 0.183044423 0.196789161 0.199343976 0.200933880 0.209058271 0.211403247 0.217198432 0.222789197 0.237465217 0.252973495 0.263917237 0.281302247 0.291539553 0.301136014 0.329064390 0.359615968 0.397154884 0.400897119 0.447901000 0.498469163 0.526549489 0.556355714 0.621207001 0.624885492 0.638361603 0.691831329 0.759257601 0.770268761 0.772872275 0.775628397 0.778142756 0.791689686 0.797681328 0.802427856 0.803267479 0.826906315 0.839599930 0.842641172 0.852871310 0.861035686 0.878961492 0.882426884 0.902173118 0.904818039 0.909275184 0.911276477 0.927250918 0.931091667 0.941026223 0.976778768 0.991657903 1.033064600 1.044504908 1.074745007 1.078124336 1.298375910</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">73</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.03123654" y3="0.10456157" z3="1.5299173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.71938179" y3="0.34639929" z3="0.70519554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.00294756" y3="0.28698546" z3="1.16414879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.22705206" y3="0.81755009" z3="2.35010522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.20744024" y3="-1.34126079" z3="1.98542301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.10435678" y3="-2.01164736" z3="1.11300108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.23955976" y3="-1.48410944" z3="2.35979588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.22414955" y3="-1.80234069" z3="3.06087628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.18887348" y3="-1.73195231" z3="2.67711393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.40174402" y3="-2.86604875" z3="3.28707648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.335217" y3="-1.00893656" z3="4.36954449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.40359427" y3="-0.97647422" z3="4.6681657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.99760892" y3="0.03511934" z3="4.24037931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.57976526" y3="-1.65256196" z3="5.5046291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.72409381" y3="-1.57989397" z3="7.23031417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.14129561" y3="-2.23511637" z3="6.55564562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.15644406" y3="-2.25730073" z3="7.98853329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.77394162" y3="-0.59338237" z3="7.90768503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.32949182" y3="0.02768809" z3="8.63321732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.3724639" y3="0.1057147" z3="7.15205621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.37410289" y3="-1.29462091" z3="8.63676527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.0448417" y3="-1.76234371" z3="7.89836092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.03694893" y3="-2.11552469" z3="9.23808571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.18068477" y3="-0.38334229" z3="9.56359112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.95495574" y3="-0.98448298" z3="10.07175956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.51152197" y3="-0.01144723" z3="10.36805011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.84437803" y3="0.80396" z3="8.86789719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.09534081" y3="1.49741236" z3="8.44949448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.46995608" y3="1.38059306" z3="9.57743611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.49628041" y3="0.46835552" z3="8.03706449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.79913844" y3="-2.91027459" z3="5.70971798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.09010918" y3="-2.96476996" z3="6.80852582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.83180655" y3="-0.9225058" z3="6.429769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.71841185" y3="0.14540236" z3="6.21317721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.09013648" y3="1.8191023" z3="7.67373181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.0573308" y3="1.40808264" z3="6.64900173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.97462908" y3="2.91346818" z3="7.5911526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.09571446" y3="1.6176119" z3="8.08501538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.99547116" y3="1.22446189" z3="8.55883896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.01428075" y3="1.38900093" z3="8.0819611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.96001235" y3="1.77767761" z3="9.51432399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.17062814" y3="-0.25924405" z3="8.88902571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03347091" y3="-0.37629365" z3="9.57552608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.30066174" y3="-0.65398473" z3="9.43986506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.48766288" y3="-1.20222715" z3="7.7500984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.4302382" y3="-2.45497572" z3="7.96623331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.2822365" y3="-0.83274704" z3="7.068059">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a29" 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 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" 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:-5.0312,.1046,1.5299;-5.7194,.3464,.7052;-4.0029,.287,1.1641;-5.2271,.8176,2.3501;-5.2074,-1.3413,1.9854;-5.1044,-2.0116,1.113;-6.2396,-1.4841,2.3598;-4.2241,-1.8023,3.0609;-3.1889,-1.732,2.6771;-4.4017,-2.866,3.2871;-4.3352,-1.0089,4.3695;-5.4036,-.9765,4.6682;-3.9976,.0351,4.2404;-3.5798,-1.6526,5.5046;-1.7241,-1.5799,7.2303;-1.1413,-2.2351,6.5556;-2.1564,-2.2573,7.9885;-.7739,-.5934,7.9077;-1.3295,.0277,8.6332;-.3725,.1057,7.1521;.3741,-1.2946,8.6368;1.0448,-1.7623,7.8984;-.0369,-2.1155,9.2381;1.1807,-.3833,9.5636;1.955,-.9845,10.0718;.5115,-.0114,10.3681;1.8444,.804,8.8679;1.0953,1.4974,8.4495;2.47,1.3806,9.5774;2.4963,.4684,8.0371;-3.7991,-2.9103,5.7097;-4.0901,-2.9648,6.8085;-2.8318,-.9225,6.4298;-2.7184,.1454,6.2132;-5.0901,1.8191,7.6737;-5.0573,1.4081,6.649;-4.9746,2.9135,7.5912;-6.0957,1.6176,8.085;-3.9955,1.2245,8.5588;-3.0143,1.389,8.082;-3.96,1.7777,9.5143;-4.1706,-.2592,8.889;-5.0335,-.3763,9.5755;-3.3007,-.654,9.4399;-4.4877,-1.2022,7.7501;-4.4302,-2.455,7.9662;-5.2822,-.8327,7.0681;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261787780735</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">0.007624445876 0.001793570909 0.040202734819 0.008422247868</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">-0.125324069 -0.005655625 0.000081453 0.000511303 0.000643246 0.001102466 0.001388586 0.001937859 0.002113953 0.002561594 0.003321617 0.004180670 0.004763144 0.005803028 0.007046568 0.007679055 0.008959060 0.009413232 0.012414700 0.012794656 0.014378202 0.018169399 0.019198267 0.020494169 0.023816885 0.026586848 0.027677097 0.029429185 0.030491213 0.031949704 0.033886849 0.037877956 0.040595761 0.041451793 0.045041195 0.046516387 0.048092011 0.048589122 0.051491608 0.052812311 0.053361141 0.054610400 0.056807794 0.057700762 0.062747095 0.063187455 0.064274469 0.067859628 0.070749201 0.073330831 0.076116101 0.078214990 0.081156650 0.082332678 0.083721140 0.086580149 0.092758104 0.095154482 0.098443817 0.107365075 0.108837251 0.110369574 0.112122487 0.113411978 0.114578231 0.118144380 0.123630377 0.129606192 0.131147720 0.137188989 0.139842374 0.145366655 0.148619525 0.151943044 0.155176804 0.163151949 0.165092879 0.173173564 0.180280150 0.183506170 0.196966145 0.199722169 0.201137082 0.209072912 0.211962679 0.217182690 0.222803567 0.238547516 0.253118831 0.264033818 0.281357808 0.291529948 0.301313084 0.330234864 0.359612653 0.398307261 0.401455198 0.449126928 0.499647510 0.526564259 0.556376772 0.624877974 0.627156095 0.638364568 0.691837825 0.759304967 0.770414711 0.773660811 0.777926068 0.778872936 0.791827780 0.797685262 0.802449388 0.804163532 0.826911894 0.839615267 0.843166084 0.857225106 0.862108973 0.879049928 0.885862818 0.902298567 0.904813664 0.909957380 0.911400505 0.927438788 0.931102339 0.941359440 0.977134811 0.993233880 1.033827619 1.045084159 1.074817908 1.078200577 1.298377350</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">74</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.02140095" y3="0.09670036" z3="1.51745833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.71508346" y3="0.34277622" z3="0.69207609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.99159936" y3="0.27287992" z3="1.15987796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.22134895" y3="0.81566598" z3="2.33182119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.20470212" y3="-1.35076319" z3="1.97479954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.0986147" y3="-2.02154635" z3="1.105246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.23575412" y3="-1.49353096" z3="2.34590802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.21960234" y3="-1.80231787" z3="3.05705862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.18473244" y3="-1.72988385" z3="2.67255148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.39813839" y3="-2.86652654" z3="3.28991382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.33282775" y3="-1.00935641" z3="4.36459484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.40072507" y3="-0.97907182" z3="4.66245258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.99972561" y3="0.03222164" z3="4.23300878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.58153388" y3="-1.64882652" z3="5.50310675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.72733637" y3="-1.57823911" z3="7.22985056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.14936334" y3="-2.2390733" z3="6.55937006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.15994437" y3="-2.25096627" z3="7.99138091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.77437775" y3="-0.5924311" z3="7.8998686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.33119622" y3="0.03338706" z3="8.61926141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.36754347" y3="0.10067147" z3="7.14169024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36914262" y3="-1.28896793" z3="8.63860653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.04878108" y3="-1.75754509" z3="7.89881308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.05287084" y3="-2.12332648" z3="9.23592915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.17693715" y3="-0.3781533" z3="9.5662347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.94956061" y3="-0.98776311" z3="10.07095627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.5161006" y3="0.00098586" z3="10.36476531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.84460476" y3="0.80433514" z3="8.86579719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.10149415" y3="1.5026153" z3="8.44205622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.47402748" y3="1.37692197" z3="9.56567747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.48824231" y3="0.46092274" z3="8.03883433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.80062102" y3="-2.9067944" z3="5.70796379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.09428505" y3="-2.96250274" z3="6.80563505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.83498883" y3="-0.91952453" z3="6.43012466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.72134523" y3="0.14957429" z3="6.21514498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.0960342" y3="1.8269948" z3="7.7018831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.07819802" y3="1.42174819" z3="6.67531852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.97853543" y3="2.92110377" z3="7.62414742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.09610172" y3="1.62654792" z3="8.12521811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.99244467" y3="1.22318556" z3="8.56920287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.01711807" y3="1.38747492" z3="8.08141329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.94322542" y3="1.76999265" z3="9.52725043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.16844657" y3="-0.2616757" z3="8.89201036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.02902069" y3="-0.38138105" z3="9.58086007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.29717817" y3="-0.66027664" z3="9.43797972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.48992054" y3="-1.19931559" z3="7.74984184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.43700276" y3="-2.45250314" z3="7.96346026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.28348694" y3="-0.8251055" z3="7.06893135">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a29" 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 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" 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:-5.0214,.0967,1.5175;-5.7151,.3428,.6921;-3.9916,.2729,1.1599;-5.2213,.8157,2.3318;-5.2047,-1.3508,1.9748;-5.0986,-2.0215,1.1052;-6.2358,-1.4935,2.3459;-4.2196,-1.8023,3.0571;-3.1847,-1.7299,2.6726;-4.3981,-2.8665,3.2899;-4.3328,-1.0094,4.3646;-5.4007,-.9791,4.6625;-3.9997,.0322,4.233;-3.5815,-1.6488,5.5031;-1.7273,-1.5782,7.2299;-1.1494,-2.2391,6.5594;-2.1599,-2.251,7.9914;-.7744,-.5924,7.8999;-1.3312,.0334,8.6193;-.3675,.1007,7.1417;.3691,-1.289,8.6386;1.0488,-1.7575,7.8988;-.0529,-2.1233,9.2359;1.1769,-.3782,9.5662;1.9496,-.9878,10.071;.5161,.001,10.3648;1.8446,.8043,8.8658;1.1015,1.5026,8.4421;2.474,1.3769,9.5657;2.4882,.4609,8.0388;-3.8006,-2.9068,5.708;-4.0943,-2.9625,6.8056;-2.835,-.9195,6.4301;-2.7213,.1496,6.2151;-5.096,1.827,7.7019;-5.0782,1.4217,6.6753;-4.9785,2.9211,7.6241;-6.0961,1.6265,8.1252;-3.9924,1.2232,8.5692;-3.0171,1.3875,8.0814;-3.9432,1.77,9.5273;-4.1684,-.2617,8.892;-5.029,-.3814,9.5809;-3.2972,-.6603,9.438;-4.4899,-1.1993,7.7498;-4.437,-2.4525,7.9635;-5.2835,-.8251,7.0689;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261870582948</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">0.004049508510 0.001179108339 0.033972328945 0.008420947025</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">-0.125326451 -0.003579390 0.000019586 0.000530658 0.000657000 0.001122293 0.001434604 0.001960497 0.002214378 0.003277618 0.003454734 0.004188405 0.005031874 0.005819337 0.007053021 0.007687321 0.008958808 0.009414112 0.012435415 0.012843462 0.014378545 0.018170861 0.019221789 0.020496123 0.024017666 0.026753051 0.027758705 0.029474324 0.030518834 0.031951021 0.033938939 0.037884783 0.040619358 0.041473493 0.045042933 0.046684160 0.048108590 0.048602472 0.051574054 0.052817617 0.053361032 0.054610183 0.056872448 0.057702682 0.062773584 0.063240776 0.064877756 0.068035160 0.070747961 0.073538944 0.076186025 0.078369850 0.081610175 0.082367592 0.083917834 0.087179320 0.093008806 0.095223683 0.098738475 0.107396934 0.108886528 0.110408636 0.112136164 0.113567721 0.114651275 0.118156858 0.123669601 0.129778411 0.131147675 0.137876984 0.139892843 0.146044984 0.148741116 0.152155930 0.155221165 0.163200301 0.165367371 0.173305098 0.180425156 0.183615719 0.197047890 0.200300764 0.201131344 0.209184456 0.211927170 0.217793538 0.222841070 0.238528127 0.253367198 0.264248587 0.281381743 0.291530198 0.301344146 0.330441605 0.359759334 0.398311930 0.401604909 0.449665189 0.500262327 0.526577925 0.556450012 0.624888955 0.628654205 0.638375437 0.692787366 0.759699625 0.770413877 0.773732040 0.777955460 0.779905482 0.791991961 0.797688505 0.802455516 0.805064103 0.826913889 0.839685933 0.843522934 0.858706244 0.862933495 0.879052980 0.886521060 0.902514861 0.904876634 0.910475867 0.911504936 0.927517920 0.931220830 0.941556376 0.977376092 0.994257721 1.035366928 1.046343934 1.075172586 1.078202166 1.298404213</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">75</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.00970456" y3="0.09335635" z3="1.51083786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.69140879" y3="0.33336223" z3="0.67964796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.97774649" y3="0.27331826" z3="1.15716314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.21528548" y3="0.81054158" z3="2.32500295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.18883733" y3="-1.35246972" z3="1.96976506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.07696792" y3="-2.02680386" z3="1.09933928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.22478099" y3="-1.49667787" z3="2.33624915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.21363" y3="-1.80383219" z3="3.05782139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.17682782" y3="-1.72860905" z3="2.68131703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.38900471" y3="-2.86691571" z3="3.28783264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.33824709" y3="-1.00970814" z3="4.36367118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.40789016" y3="-0.98273647" z3="4.65576598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.00651191" y3="0.03350024" z3="4.23556268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.58787266" y3="-1.64954246" z3="5.50381799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.73197538" y3="-1.57958119" z3="7.22636103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.15013492" y3="-2.23543412" z3="6.54681463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.16681675" y3="-2.26190427" z3="7.98558233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.77929652" y3="-0.5900472" z3="7.90358233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.33628525" y3="0.03396441" z3="8.62891744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37286809" y3="0.10966134" z3="7.14562076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36589716" y3="-1.29168775" z3="8.63618377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.03954084" y3="-1.76424363" z3="7.89494017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.05075384" y3="-2.11714665" z3="9.240719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.17712916" y3="-0.37552666" z3="9.55647731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.94762784" y3="-0.98049862" z3="10.06671405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.51169456" y3="0.00772487" z3="10.35673888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.84942483" y3="0.79954065" z3="8.84966517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.10882401" y3="1.49712408" z3="8.42127765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.47881326" y3="1.37675855" z3="9.55070948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.4991202" y3="0.45189174" z3="8.02292789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.80784327" y3="-2.90663695" z3="5.71034907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.10124947" y3="-2.96100166" z3="6.80743451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.84079949" y3="-0.91949106" z3="6.42956464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.72725496" y3="0.14930285" z3="6.21456048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.10582638" y3="1.832861" z3="7.72457478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.10147495" y3="1.43105657" z3="6.69656966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.98599696" y3="2.9268744" z3="7.64875391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.10130327" y3="1.63403074" z3="8.15919044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.9937322" y3="1.22351943" z3="8.57647358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.02384501" y3="1.38749865" z3="8.07833694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.93261201" y3="1.76669803" z3="9.53561321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.1692705" y3="-0.26163721" z3="8.89642879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.02746729" y3="-0.38153171" z3="9.58778573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.29683553" y3="-0.6622645" z3="9.43893037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.49509875" y3="-1.19667298" z3="7.7539813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.44369408" y3="-2.45058937" z3="7.96537235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.28840513" y3="-0.82005769" z3="7.07440593">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a29" 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 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" 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:-5.0097,.0934,1.5108;-5.6914,.3334,.6796;-3.9777,.2733,1.1572;-5.2153,.8105,2.325;-5.1888,-1.3525,1.9698;-5.077,-2.0268,1.0993;-6.2248,-1.4967,2.3362;-4.2136,-1.8038,3.0578;-3.1768,-1.7286,2.6813;-4.389,-2.8669,3.2878;-4.3382,-1.0097,4.3637;-5.4079,-.9827,4.6558;-4.0065,.0335,4.2356;-3.5879,-1.6495,5.5038;-1.732,-1.5796,7.2264;-1.1501,-2.2354,6.5468;-2.1668,-2.2619,7.9856;-.7793,-.59,7.9036;-1.3363,.034,8.6289;-.3729,.1097,7.1456;.3659,-1.2917,8.6362;1.0395,-1.7642,7.8949;-.0508,-2.1171,9.2407;1.1771,-.3755,9.5565;1.9476,-.9805,10.0667;.5117,.0077,10.3567;1.8494,.7995,8.8497;1.1088,1.4971,8.4213;2.4788,1.3768,9.5507;2.4991,.4519,8.0229;-3.8078,-2.9066,5.7103;-4.1012,-2.961,6.8074;-2.8408,-.9195,6.4296;-2.7273,.1493,6.2146;-5.1058,1.8329,7.7246;-5.1015,1.4311,6.6966;-4.986,2.9269,7.6488;-6.1013,1.634,8.1592;-3.9937,1.2235,8.5765;-3.0238,1.3875,8.0783;-3.9326,1.7667,9.5356;-4.1693,-.2616,8.8964;-5.0275,-.3815,9.5878;-3.2968,-.6623,9.4389;-4.4951,-1.1967,7.754;-4.4437,-2.4506,7.9654;-5.2884,-.8201,7.0744;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261894972898</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">0.003566074098 0.001043645356 0.024616569638 0.008421454492</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">-0.125328842 -0.003734853 0.000075399 0.000549537 0.000648886 0.001144959 0.001459672 0.002007028 0.002251350 0.003333368 0.004021475 0.004181144 0.005798324 0.006430805 0.007069489 0.007741532 0.008984212 0.009463841 0.012432571 0.012991533 0.014419040 0.018189042 0.019254746 0.020495304 0.024178059 0.026829406 0.027812143 0.029506666 0.030555993 0.031952946 0.033936812 0.037925715 0.040624799 0.041471337 0.045046230 0.046697445 0.048144673 0.048601636 0.051563841 0.052819282 0.053374287 0.054655527 0.056872376 0.057702899 0.062884194 0.063262791 0.064848940 0.068238176 0.070827445 0.073876097 0.076272378 0.078568121 0.081830115 0.082411785 0.083961709 0.087287832 0.093371908 0.095277869 0.098949818 0.107417681 0.108901169 0.110412512 0.112168773 0.113619942 0.114743753 0.118156823 0.123688226 0.129775488 0.131151300 0.138227675 0.139938422 0.146323212 0.148817233 0.152160292 0.155416105 0.163270942 0.165512252 0.173316348 0.180436498 0.183646327 0.197056874 0.200843276 0.201140636 0.209463035 0.212464538 0.218811253 0.222845366 0.239780135 0.253889155 0.264427113 0.281562879 0.291563185 0.301376045 0.330447294 0.359824169 0.398342174 0.401646685 0.450077918 0.500694056 0.526583197 0.556505669 0.624910296 0.628954245 0.638489988 0.694042324 0.760247820 0.770429476 0.773746432 0.777955985 0.780270098 0.792325722 0.797713877 0.802619294 0.805616345 0.826922203 0.839948209 0.843760099 0.858913635 0.863325983 0.879141015 0.886526810 0.902546816 0.905017148 0.910611116 0.911836836 0.927530920 0.931831742 0.941599087 0.977379920 0.994725939 1.036005115 1.047087809 1.075401992 1.078205447 1.298417577</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">76</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.99678217" y3="0.09604879" z3="1.50899666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.68038121" y3="0.33364906" z3="0.67283271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.96342038" y3="0.2809591" z3="1.16194643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.21084554" y3="0.81085548" z3="2.32310142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.17622158" y3="-1.351493" z3="1.96399482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.05235135" y3="-2.02085329" z3="1.09593194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.21186867" y3="-1.50104899" z3="2.31886192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.20554991" y3="-1.80105841" z3="3.05865074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.16449632" y3="-1.72321171" z3="2.6902337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.38202857" y3="-2.86702396" z3="3.28423099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.34161021" y3="-1.01151941" z3="4.36564772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.41315152" y3="-0.99092676" z3="4.65189035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.01268712" y3="0.03488409" z3="4.24048652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.59335509" y3="-1.65021774" z3="5.50689332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.7377954" y3="-1.57894575" z3="7.2339038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.16436079" y3="-2.24500994" z3="6.56526014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.1677192" y3="-2.24344343" z3="8.00069747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.77975464" y3="-0.5919411" z3="7.89459051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.33044753" y3="0.04185038" z3="8.61040581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37588891" y3="0.09133489" z3="7.12959518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.36355846" y3="-1.28914471" z3="8.63396065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.03372554" y3="-1.77075353" z3="7.89679471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.05737503" y3="-2.10964731" z3="9.24438391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.17961953" y3="-0.37046328" z3="9.550195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.94741632" y3="-0.97519965" z3="10.06519202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.51990754" y3="0.02389159" z3="10.34484189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.85735513" y3="0.79625085" z3="8.83345612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.11735334" y3="1.49120992" z3="8.40007318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.48899265" y3="1.37728534" z3="9.52723269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.50129054" y3="0.43546819" z3="8.01339073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.81431375" y3="-2.90728084" z3="5.71301483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.10755649" y3="-2.96162367" z3="6.80995949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.84585376" y3="-0.92102961" z3="6.43356623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.7316033" y3="0.14768647" z3="6.21845817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.11647584" y3="1.83348076" z3="7.73896352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.11852192" y3="1.43484892" z3="6.70903208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.99682161" y3="2.92820016" z3="7.66587132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.10952052" y3="1.63253054" z3="8.1795613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.99913419" y3="1.22235032" z3="8.58239872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.03191285" y3="1.3883793" z3="8.07880933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.93248346" y3="1.76278155" z3="9.54328768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.17281936" y3="-0.26383277" z3="8.89990475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.02941883" y3="-0.38610226" z3="9.59318794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.29871731" y3="-0.66400948" z3="9.43989316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.50014624" y3="-1.1977249" z3="7.75641505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.44992543" y3="-2.45129651" z3="7.96788866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.29338709" y3="-0.81980636" z3="7.07746655">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a29" 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 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" 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:-4.9968,.096,1.509;-5.6804,.3336,.6728;-3.9634,.281,1.1619;-5.2108,.8109,2.3231;-5.1762,-1.3515,1.964;-5.0524,-2.0209,1.0959;-6.2119,-1.501,2.3189;-4.2055,-1.8011,3.0587;-3.1645,-1.7232,2.6902;-4.382,-2.867,3.2842;-4.3416,-1.0115,4.3656;-5.4132,-.9909,4.6519;-4.0127,.0349,4.2405;-3.5934,-1.6502,5.5069;-1.7378,-1.5789,7.2339;-1.1644,-2.245,6.5653;-2.1677,-2.2434,8.0007;-.7798,-.5919,7.8946;-1.3304,.0419,8.6104;-.3759,.0913,7.1296;.3636,-1.2891,8.634;1.0337,-1.7708,7.8968;-.0574,-2.1096,9.2444;1.1796,-.3705,9.5502;1.9474,-.9752,10.0652;.5199,.0239,10.3448;1.8574,.7963,8.8335;1.1174,1.4912,8.4001;2.489,1.3773,9.5272;2.5013,.4355,8.0134;-3.8143,-2.9073,5.713;-4.1076,-2.9616,6.81;-2.8459,-.921,6.4336;-2.7316,.1477,6.2185;-5.1165,1.8335,7.739;-5.1185,1.4348,6.709;-4.9968,2.9282,7.6659;-6.1095,1.6325,8.1796;-3.9991,1.2224,8.5824;-3.0319,1.3884,8.0788;-3.9325,1.7628,9.5433;-4.1728,-.2638,8.8999;-5.0294,-.3861,9.5932;-3.2987,-.664,9.4399;-4.5001,-1.1977,7.7564;-4.4499,-2.4513,7.9679;-5.2934,-.8198,7.0775;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261944246905</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">0.003908656781 0.001046919265 0.027588850616 0.008421052153</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">-0.125327618 -0.002934606 0.000138369 0.000556080 0.000647081 0.001168798 0.001460055 0.002031886 0.002250464 0.003363921 0.004031499 0.004362004 0.005822367 0.006877232 0.007124432 0.007806160 0.009013662 0.009545135 0.012470378 0.013049374 0.014488479 0.018246753 0.019674106 0.020510997 0.024327894 0.026921571 0.027828771 0.029597538 0.030563450 0.031952912 0.033946954 0.037919869 0.040659065 0.041481611 0.045074954 0.046708969 0.048150293 0.048640351 0.051589605 0.052844811 0.053378713 0.054799810 0.056878563 0.057705580 0.062937609 0.063262984 0.065069282 0.068426127 0.071024053 0.074185710 0.076447355 0.078761740 0.082079478 0.082494664 0.084121248 0.087288661 0.093570446 0.095332858 0.098951381 0.107425541 0.108915634 0.110434339 0.112233225 0.113650788 0.114854166 0.118155949 0.123690484 0.129801840 0.131155610 0.138323204 0.139981428 0.146312285 0.148930354 0.152461211 0.155833797 0.163279759 0.165613017 0.173366488 0.180447276 0.183646056 0.197063035 0.201066386 0.201395584 0.209525235 0.213287573 0.219353753 0.222930324 0.241189681 0.254381292 0.264495915 0.281882395 0.291663795 0.301430682 0.330664510 0.359873006 0.398384229 0.401665556 0.450106915 0.501159956 0.526584364 0.556506794 0.624916257 0.629094134 0.638576932 0.695258353 0.760482707 0.770477971 0.773775786 0.777957577 0.780440072 0.792806384 0.797737241 0.803236444 0.806068429 0.826922217 0.840306763 0.844106424 0.859003154 0.863322149 0.879279164 0.887492153 0.902566897 0.905024730 0.910846111 0.911918159 0.927547683 0.932627776 0.941787223 0.977382829 0.994730253 1.037293925 1.047546286 1.075687898 1.078210258 1.298437752</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">77</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.98442027" y3="0.1010973" z3="1.51183307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.6537785" y3="0.34537381" z3="0.67155378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.94747711" y3="0.28717116" z3="1.1816009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.21085469" y3="0.81441822" z3="2.32367708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.16239791" y3="-1.34886699" z3="1.95781996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.03182559" y3="-2.01797733" z3="1.08554563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.20372765" y3="-1.50200508" z3="2.30693521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.19843799" y3="-1.79904062" z3="3.05767455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.1573682" y3="-1.7121613" z3="2.69814573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.36872698" y3="-2.86470358" z3="3.27885517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.34597914" y3="-1.01501688" z3="4.3695371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.41788838" y3="-1.00575114" z3="4.65215863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.02831307" y3="0.03095349" z3="4.25189069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.5972833" y3="-1.65302962" z3="5.5117941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.74323727" y3="-1.58151821" z3="7.23715589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.17043046" y3="-2.25081259" z3="6.56662538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17895883" y3="-2.25044696" z3="8.00617926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.78177883" y3="-0.5921582" z3="7.89632159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.33437504" y3="0.04704539" z3="8.60954677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.36984198" y3="0.09157874" z3="7.12783116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.35907059" y3="-1.28743494" z3="8.6411638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.02627096" y3="-1.77968958" z3="7.90751247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.06537373" y3="-2.09937115" z3="9.26033431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.18430188" y3="-0.36634718" z3="9.53986822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.95199306" y3="-0.97270008" z3="10.05474508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.53129018" y3="0.03841291" z3="10.3354002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.86227702" y3="0.79123105" z3="8.8109347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.12674" y3="1.48947861" z3="8.37436679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.49910044" y3="1.37345909" z3="9.49964384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.5054567" y3="0.42524117" z3="7.98690915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.8172273" y3="-2.91041544" z3="5.71843656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.11265415" y3="-2.9628568" z3="6.81602669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.85059869" y3="-0.92268225" z3="6.43708272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.73682556" y3="0.14554404" z3="6.22113849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.12588422" y3="1.83260774" z3="7.74532617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.13135198" y3="1.43307185" z3="6.71649545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.00734008" y3="2.92678513" z3="7.67053391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.11707587" y3="1.63175569" z3="8.18936102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.00562998" y3="1.22241203" z3="8.58569946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.04000862" y3="1.38938982" z3="8.07964393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.93686041" y3="1.76285551" z3="9.54606441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.17712463" y3="-0.26398266" z3="8.903293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03229606" y3="-0.38744983" z3="9.59800722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.30152595" y3="-0.66326072" z3="9.44175728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.50535305" y3="-1.19811145" z3="7.76025575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.45534972" y3="-2.45213869" z3="7.97190155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.29840368" y3="-0.8206162" z3="7.08076806">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a29" 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 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" 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:-4.9844,.1011,1.5118;-5.6538,.3454,.6716;-3.9475,.2872,1.1816;-5.2109,.8144,2.3237;-5.1624,-1.3489,1.9578;-5.0318,-2.018,1.0855;-6.2037,-1.502,2.3069;-4.1984,-1.799,3.0577;-3.1574,-1.7122,2.6981;-4.3687,-2.8647,3.2789;-4.346,-1.015,4.3695;-5.4179,-1.0058,4.6522;-4.0283,.031,4.2519;-3.5973,-1.653,5.5118;-1.7432,-1.5815,7.2372;-1.1704,-2.2508,6.5666;-2.179,-2.2504,8.0062;-.7818,-.5922,7.8963;-1.3344,.047,8.6095;-.3698,.0916,7.1278;.3591,-1.2874,8.6412;1.0263,-1.7797,7.9075;-.0654,-2.0994,9.2603;1.1843,-.3663,9.5399;1.952,-.9727,10.0547;.5313,.0384,10.3354;1.8623,.7912,8.8109;1.1267,1.4895,8.3744;2.4991,1.3735,9.4996;2.5055,.4252,7.9869;-3.8172,-2.9104,5.7184;-4.1127,-2.9629,6.816;-2.8506,-.9227,6.4371;-2.7368,.1455,6.2211;-5.1259,1.8326,7.7453;-5.1314,1.4331,6.7165;-5.0073,2.9268,7.6705;-6.1171,1.6318,8.1894;-4.0056,1.2224,8.5857;-3.04,1.3894,8.0796;-3.9369,1.7629,9.5461;-4.1771,-.264,8.9033;-5.0323,-.3874,9.598;-3.3015,-.6633,9.4418;-4.5054,-1.1981,7.7603;-4.4553,-2.4521,7.9719;-5.2984,-.8206,7.0808;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262001474469</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">0.004256055505 0.001015148215 0.031504044092 0.008421712557</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">-0.125330237 -0.003423244 0.000167875 0.000563527 0.000656993 0.001177889 0.001480541 0.002032048 0.002293008 0.003380374 0.004069785 0.004747457 0.005861177 0.006888795 0.007346448 0.007807970 0.009032828 0.009577350 0.012635162 0.013051112 0.014494547 0.018297473 0.020216755 0.020682039 0.024505750 0.026978202 0.027841941 0.029776253 0.030565353 0.031959445 0.033991378 0.037971388 0.040732096 0.041492509 0.045118125 0.046867477 0.048150634 0.048712315 0.051805231 0.052886719 0.053387084 0.054866111 0.056906203 0.057705013 0.062939133 0.063306309 0.065190503 0.068549201 0.071169782 0.074275956 0.076452586 0.078850420 0.082249681 0.082591422 0.084452408 0.087289819 0.093747093 0.095375544 0.098960090 0.107451040 0.108964243 0.110610830 0.112340398 0.113685448 0.115015478 0.118173650 0.123691020 0.129900949 0.131191523 0.138371996 0.139996898 0.146358204 0.148925494 0.152878019 0.156682954 0.163281383 0.165624939 0.173535182 0.180451364 0.183691059 0.197089616 0.201089813 0.201993916 0.209734172 0.213750518 0.219348876 0.223180295 0.241324729 0.254730976 0.264549032 0.281967441 0.291757676 0.301519325 0.330970917 0.359877440 0.398392553 0.401675408 0.450181279 0.501774445 0.526589294 0.556710307 0.624920339 0.629129985 0.638588993 0.695747201 0.760493267 0.770505961 0.773811441 0.777969058 0.780478833 0.793666456 0.797750360 0.804116827 0.806658074 0.826922907 0.840390164 0.844403416 0.859008109 0.863412237 0.879296203 0.889027554 0.902693248 0.905047388 0.911020107 0.912074133 0.927645318 0.932865459 0.941899824 0.977419131 0.994917315 1.038399435 1.047678150 1.076161283 1.078212551 1.298459057</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">78</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.97237829" y3="0.10929084" z3="1.51672322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.64148105" y3="0.34397772" z3="0.66884066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.93458354" y3="0.30763075" z3="1.18714894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20658726" y3="0.81558019" z3="2.33302573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.14589699" y3="-1.34334573" z3="1.95963107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.00032155" y3="-2.00226178" z3="1.0888736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.18424083" y3="-1.50694062" z3="2.29399572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.18984138" y3="-1.79317012" z3="3.06620268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.14318168" y3="-1.70093235" z3="2.71371992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.35886196" y3="-2.86290143" z3="3.27951972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.35461289" y3="-1.01848579" z3="4.37655314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.42873115" y3="-1.01732551" z3="4.65038506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.03753614" y3="0.03538253" z3="4.26081949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.60676888" y3="-1.65576725" z3="5.51833377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.74843283" y3="-1.58424462" z3="7.24167174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.17825418" y3="-2.25562272" z3="6.57084337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.17968033" y3="-2.24711985" z3="8.01423191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.78487643" y3="-0.5924858" z3="7.894781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.33335659" y3="0.04967395" z3="8.60939983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37791732" y3="0.08606385" z3="7.12243603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.35747041" y3="-1.28908333" z3="8.63610018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.01959001" y3="-1.78815067" z3="7.90186769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.06587923" y3="-2.09587982" z3="9.26337103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.18772166" y3="-0.36078782" z3="9.53146616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.95473452" y3="-0.96475361" z3="10.04882007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.53354637" y3="0.04824888" z3="10.32945423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.87107095" y3="0.7889798" z3="8.79086894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.1365715" y3="1.48579659" z3="8.35101527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.51619861" y3="1.37083755" z3="9.46962705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.50078964" y3="0.40677095" z3="7.97238909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.82618023" y3="-2.91315341" z3="5.7252836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.11796903" y3="-2.96695849" z3="6.8228333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.85731748" y3="-0.92600295" z3="6.44315422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.74417853" y3="0.14332379" z3="6.2279854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.13425666" y3="1.82855173" z3="7.74425087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.13955041" y3="1.42661966" z3="6.71617264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.01687821" y3="2.92273096" z3="7.66692721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.12525207" y3="1.62784716" z3="8.18905042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.01273503" y3="1.22195529" z3="8.58564587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.04751478" y3="1.38885953" z3="8.07890079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.94445465" y3="1.76477731" z3="9.54453047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.18166036" y3="-0.26352215" z3="8.90675477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03567764" y3="-0.38659805" z3="9.60280853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.30459567" y3="-0.66028326" z3="9.44466588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.50996585" y3="-1.20033948" z3="7.76620736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.45947554" y3="-2.45327123" z3="7.98072228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.30409503" y3="-0.8241739" z3="7.08734193">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.9724,.1093,1.5167;-5.6415,.344,.6688;-3.9346,.3076,1.1871;-5.2066,.8156,2.333;-5.1459,-1.3433,1.9596;-5.0003,-2.0023,1.0889;-6.1842,-1.5069,2.294;-4.1898,-1.7932,3.0662;-3.1432,-1.7009,2.7137;-4.3589,-2.8629,3.2795;-4.3546,-1.0185,4.3766;-5.4287,-1.0173,4.6504;-4.0375,.0354,4.2608;-3.6068,-1.6558,5.5183;-1.7484,-1.5842,7.2417;-1.1783,-2.2556,6.5708;-2.1797,-2.2471,8.0142;-.7849,-.5925,7.8948;-1.3334,.0497,8.6094;-.3779,.0861,7.1224;.3575,-1.2891,8.6361;1.0196,-1.7882,7.9019;-.0659,-2.0959,9.2634;1.1877,-.3608,9.5315;1.9547,-.9648,10.0488;.5335,.0482,10.3295;1.8711,.789,8.7909;1.1366,1.4858,8.351;2.5162,1.3708,9.4696;2.5008,.4068,7.9724;-3.8262,-2.9132,5.7253;-4.118,-2.967,6.8228;-2.8573,-.926,6.4432;-2.7442,.1433,6.228;-5.1343,1.8286,7.7443;-5.1396,1.4266,6.7162;-5.0169,2.9227,7.6669;-6.1253,1.6278,8.1891;-4.0127,1.222,8.5856;-3.0475,1.3889,8.0789;-3.9445,1.7648,9.5445;-4.1817,-.2635,8.9068;-5.0357,-.3866,9.6028;-3.3046,-.6603,9.4447;-4.51,-1.2003,7.7662;-4.4595,-2.4533,7.9807;-5.3041,-.8242,7.0873;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262020252922</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">0.004913876994 0.001417392081 0.025261074523 0.008421510011</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">-0.125333004 -0.005392278 0.000165550 0.000581589 0.000662473 0.001236779 0.001481300 0.002045351 0.002381730 0.003394684 0.004073108 0.004814935 0.005868685 0.007131289 0.007530004 0.007872680 0.009029635 0.009591508 0.012808405 0.013192382 0.014529039 0.018417000 0.020342970 0.020916781 0.024714268 0.026994926 0.027876357 0.030036853 0.030592420 0.031984710 0.034823997 0.038089833 0.040801670 0.041494637 0.045147519 0.047134721 0.048167117 0.048854170 0.052328228 0.053085213 0.053385662 0.054865996 0.056979314 0.057705189 0.062939406 0.063375713 0.065178773 0.068630736 0.071254764 0.074303374 0.076486562 0.078850160 0.082302940 0.082662004 0.085203909 0.087295720 0.093878856 0.095371728 0.098964464 0.107695197 0.109000135 0.111034623 0.112579341 0.113752477 0.115367533 0.118197694 0.123702687 0.130053157 0.131287738 0.138441289 0.139998466 0.146387876 0.148981828 0.152997010 0.157962114 0.163283646 0.165624356 0.173591917 0.180494127 0.184139136 0.197095475 0.201090798 0.203151371 0.210099875 0.214089282 0.219437646 0.224194226 0.241496738 0.254794729 0.264858182 0.281964122 0.291883163 0.301529783 0.331158694 0.359893469 0.398560444 0.401847572 0.450441993 0.502690289 0.526607512 0.557465803 0.624928025 0.629874218 0.638667053 0.696057106 0.760505262 0.770559526 0.773875012 0.778006923 0.780517028 0.794731297 0.797750973 0.804949416 0.807413219 0.826923074 0.840414287 0.844536268 0.859142309 0.863716206 0.879495244 0.890309590 0.903201821 0.905084591 0.911263192 0.912255707 0.927993986 0.932868189 0.941927270 0.977439482 0.995590480 1.039679982 1.047821384 1.077469943 1.078218048 1.298461717</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">79</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.96090631" y3="0.11552623" z3="1.52300201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.62018011" y3="0.35823367" z3="0.67327737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.92094935" y3="0.31633962" z3="1.20963789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20722554" y3="0.82004081" z3="2.33782432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.13072657" y3="-1.33834168" z3="1.95377859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.98075936" y3="-2.0000687" z3="1.07702147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.17810019" y3="-1.50354659" z3="2.28617541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.18041609" y3="-1.79123248" z3="3.06437468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.13408421" y3="-1.69243128" z3="2.72410663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.34584164" y3="-2.86111189" z3="3.27201878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.35520978" y3="-1.01795423" z3="4.3813442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.43336271" y3="-1.0243998" z3="4.65298678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.05181288" y3="0.03234635" z3="4.27834252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.60969278" y3="-1.65743694" z3="5.52444678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.75456922" y3="-1.58440634" z3="7.25016406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.18932241" y3="-2.2622068" z3="6.5838982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.18525419" y3="-2.24097044" z3="8.0277833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.78663752" y3="-0.59361003" z3="7.89275463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.33043827" y3="0.05614065" z3="8.60129179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37985606" y3="0.07646671" z3="7.11435894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.35421366" y3="-1.28795435" z3="8.63787627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.01162178" y3="-1.79477518" z3="7.90432582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.07089477" y3="-2.09003908" z3="9.2710679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.1912579" y3="-0.35998693" z3="9.52133654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.9562741" y3="-0.96115069" z3="10.04413259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.54908415" y3="0.06651545" z3="10.30848883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.87722079" y3="0.78031468" z3="8.77174293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.14356711" y3="1.47767167" z3="8.33068403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.52123009" y3="1.37072808" z3="9.45106804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.51702375" y3="0.39932796" z3="7.94712801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.83203214" y3="-2.91413964" z3="5.73099808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.12342468" y3="-2.96771209" z3="6.82913537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.86262114" y3="-0.92753268" z3="6.4498599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.74934064" y3="0.14094356" z3="6.23415719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.14295507" y3="1.82305235" z3="7.742021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.14575809" y3="1.41921734" z3="6.71412021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.02818027" y3="2.91758361" z3="7.66316081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.13434802" y3="1.62027179" z3="8.18601537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.02072232" y3="1.22110342" z3="8.58613207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.05512272" y3="1.38891383" z3="8.079732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.95450049" y3="1.76635579" z3="9.54416894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.18679926" y3="-0.2640485" z3="8.91082228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03956123" y3="-0.38708394" z3="9.60841047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.30802281" y3="-0.658008" z3="9.44801457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.51554529" y3="-1.20270897" z3="7.77205104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.46315925" y3="-2.45631871" z3="7.98671095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.31064399" y3="-0.82858033" z3="7.09340225">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.9609,.1155,1.523;-5.6202,.3582,.6733;-3.9209,.3163,1.2096;-5.2072,.82,2.3378;-5.1307,-1.3383,1.9538;-4.9808,-2.0001,1.077;-6.1781,-1.5035,2.2862;-4.1804,-1.7912,3.0644;-3.1341,-1.6924,2.7241;-4.3458,-2.8611,3.272;-4.3552,-1.018,4.3813;-5.4334,-1.0244,4.653;-4.0518,.0323,4.2783;-3.6097,-1.6574,5.5244;-1.7546,-1.5844,7.2502;-1.1893,-2.2622,6.5839;-2.1853,-2.241,8.0278;-.7866,-.5936,7.8928;-1.3304,.0561,8.6013;-.3799,.0765,7.1144;.3542,-1.288,8.6379;1.0116,-1.7948,7.9043;-.0709,-2.09,9.2711;1.1913,-.36,9.5213;1.9563,-.9612,10.0441;.5491,.0665,10.3085;1.8772,.7803,8.7717;1.1436,1.4777,8.3307;2.5212,1.3707,9.4511;2.517,.3993,7.9471;-3.832,-2.9141,5.731;-4.1234,-2.9677,6.8291;-2.8626,-.9275,6.4499;-2.7493,.1409,6.2342;-5.143,1.8231,7.742;-5.1458,1.4192,6.7141;-5.0282,2.9176,7.6632;-6.1343,1.6203,8.186;-4.0207,1.2211,8.5861;-3.0551,1.3889,8.0797;-3.9545,1.7664,9.5442;-4.1868,-.264,8.9108;-5.0396,-.3871,9.6084;-3.308,-.658,9.448;-4.5155,-1.2027,7.7721;-4.4632,-2.4563,7.9867;-5.3106,-.8286,7.0934;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262037438570</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">0.008087101634 0.001807895827 0.037082378190 0.008421449784</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">-0.125334353 -0.006845341 0.000165181 0.000594181 0.000665385 0.001274250 0.001491530 0.002049337 0.002424084 0.003491454 0.004086353 0.004971893 0.005892488 0.007276855 0.007522699 0.007911699 0.009066820 0.009587728 0.012835934 0.013346277 0.014546580 0.018650362 0.020354950 0.020897488 0.024813647 0.026995788 0.027967349 0.030188122 0.030620282 0.032001000 0.036146103 0.038171135 0.040877286 0.041495252 0.045161567 0.047286752 0.048232813 0.049093541 0.052620129 0.053385241 0.053622223 0.055335776 0.057173997 0.057713369 0.062947841 0.063367055 0.065194652 0.068622603 0.071292378 0.074780006 0.076730022 0.078852310 0.082303413 0.082685594 0.085747554 0.087294705 0.094055739 0.095373666 0.099023228 0.108201904 0.108998290 0.111477987 0.112973376 0.113790618 0.115906892 0.118206226 0.123874666 0.130142531 0.131428746 0.138509405 0.139999140 0.146396523 0.149210496 0.152998187 0.158589729 0.163292698 0.165683073 0.173594818 0.180593586 0.185249643 0.197145344 0.201111064 0.204677307 0.210786056 0.214669245 0.219490958 0.225488366 0.241620537 0.254810836 0.265456769 0.282027233 0.291916585 0.301547177 0.331167641 0.359923675 0.398959352 0.402526944 0.451508501 0.503712290 0.526641881 0.559013296 0.624928570 0.632542579 0.638921200 0.696224426 0.760620867 0.770672918 0.774022571 0.778116531 0.780940035 0.795674629 0.797753330 0.805880929 0.808594163 0.826923530 0.840752826 0.844604521 0.859346780 0.864414070 0.880770293 0.890880515 0.903791087 0.905788954 0.911350961 0.912635431 0.928420970 0.932947041 0.942210551 0.977470192 0.996228019 1.040919736 1.047975898 1.078175073 1.080893787 1.298470273</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">80</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.95034739" y3="0.12495964" z3="1.52888457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.60437355" y3="0.36916734" z3="0.67363501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.90729188" y3="0.32889815" z3="1.2278432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20754775" y3="0.82302888" z3="2.3430527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.12215773" y3="-1.33490431" z3="1.95303689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.95865694" y3="-1.98602303" z3="1.07846113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.16442729" y3="-1.50921897" z3="2.27043138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.17638873" y3="-1.78395905" z3="3.07004144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.12689707" y3="-1.67658798" z3="2.7331516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.33550933" y3="-2.8557275" z3="3.27152575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.36574164" y3="-1.02498585" z3="4.38718261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.43836832" y3="-1.04521891" z3="4.6479657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.06359433" y3="0.03322778" z3="4.28448092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.6168247" y3="-1.66047022" z3="5.52993407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.75904757" y3="-1.58626617" z3="7.25394217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.19554834" y3="-2.26775013" z3="6.58881575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.19275448" y3="-2.24119993" z3="8.03418297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.78706187" y3="-0.59376708" z3="7.89311395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.3314809" y3="0.06092374" z3="8.59905672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37566178" y3="0.07365455" z3="7.11143368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.35387801" y3="-1.28554126" z3="8.64106636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.00584293" y3="-1.80371388" z3="7.91343893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.07280639" y3="-2.07528642" z3="9.28405373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.19857944" y3="-0.3517585" z3="9.5124418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.9614453" y3="-0.95641" z3="10.03643359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.54988141" y3="0.0753196" z3="10.30812713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.88573146" y3="0.77843683" z3="8.75072719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.15286366" y3="1.47156654" z3="8.30406637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.53755186" y3="1.36691258" z3="9.41398566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.50912124" y3="0.37793049" z3="7.93750094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.83506541" y3="-2.91800258" z3="5.73730049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.12669367" y3="-2.96985585" z3="6.83574001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.86725216" y3="-0.92966303" z3="6.45304766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.75397241" y3="0.13820837" z3="6.23589035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.14944656" y3="1.81845287" z3="7.73955309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.14906869" y3="1.41199414" z3="6.71284183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.03771469" y3="2.91293818" z3="7.658371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.14120138" y3="1.61379492" z3="8.18189755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.02744444" y3="1.22101592" z3="8.5875443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.0610568" y3="1.39034874" z3="8.0827211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.96441087" y3="1.76836974" z3="9.54480662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.19102664" y3="-0.2644194" z3="8.91405174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.04283318" y3="-0.3882912" z3="9.61293756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.311059" y3="-0.65654147" z3="9.45093403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.51973636" y3="-1.2047035" z3="7.77611608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.46633616" y3="-2.4576223" z3="7.99221648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.31557291" y3="-0.83192323" z3="7.09736804">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.9503,.125,1.5289;-5.6044,.3692,.6736;-3.9073,.3289,1.2278;-5.2075,.823,2.3431;-5.1222,-1.3349,1.953;-4.9587,-1.986,1.0785;-6.1644,-1.5092,2.2704;-4.1764,-1.784,3.07;-3.1269,-1.6766,2.7332;-4.3355,-2.8557,3.2715;-4.3657,-1.025,4.3872;-5.4384,-1.0452,4.648;-4.0636,.0332,4.2845;-3.6168,-1.6605,5.5299;-1.759,-1.5863,7.2539;-1.1955,-2.2678,6.5888;-2.1928,-2.2412,8.0342;-.7871,-.5938,7.8931;-1.3315,.0609,8.5991;-.3757,.0737,7.1114;.3539,-1.2855,8.6411;1.0058,-1.8037,7.9134;-.0728,-2.0753,9.2841;1.1986,-.3518,9.5124;1.9614,-.9564,10.0364;.5499,.0753,10.3081;1.8857,.7784,8.7507;1.1529,1.4716,8.3041;2.5376,1.3669,9.414;2.5091,.3779,7.9375;-3.8351,-2.918,5.7373;-4.1267,-2.9699,6.8357;-2.8673,-.9297,6.453;-2.754,.1382,6.2359;-5.1494,1.8185,7.7396;-5.1491,1.412,6.7128;-5.0377,2.9129,7.6584;-6.1412,1.6138,8.1819;-4.0274,1.221,8.5875;-3.0611,1.3903,8.0827;-3.9644,1.7684,9.5448;-4.191,-.2644,8.9141;-5.0428,-.3883,9.6129;-3.3111,-.6565,9.4509;-4.5197,-1.2047,7.7761;-4.4663,-2.4576,7.9922;-5.3156,-.8319,7.0974;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262100028116</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">0.007958265354 0.001709851754 0.029201264740 0.008421532608</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">-0.125336593 -0.005609223 0.000165736 0.000594490 0.000686844 0.001274350 0.001490890 0.002082827 0.002422982 0.003525236 0.004091837 0.005273313 0.005983294 0.007296964 0.007610867 0.007918759 0.009082002 0.009619848 0.012836315 0.013367329 0.014581489 0.018669572 0.020564705 0.021477241 0.024822427 0.027002345 0.028061817 0.030264291 0.030623693 0.032006072 0.036421775 0.038213999 0.040917974 0.041497488 0.045161901 0.047281673 0.048288292 0.049446085 0.052680657 0.053385359 0.053902393 0.056058975 0.057452922 0.057768774 0.062984211 0.063658890 0.065209600 0.068756987 0.071328048 0.075267259 0.077068586 0.078858156 0.082314312 0.082699035 0.085932964 0.087316180 0.094235024 0.095403358 0.099188716 0.108536819 0.109157650 0.111710828 0.113225108 0.113815861 0.116123222 0.118211674 0.124304530 0.130136258 0.131440316 0.138507264 0.139999535 0.146421066 0.149371462 0.152999075 0.158570934 0.163298323 0.165778044 0.173628525 0.180649001 0.186006620 0.197239689 0.201215871 0.205809506 0.211308796 0.215910569 0.219489941 0.226371400 0.241674752 0.254825150 0.265734773 0.282129831 0.292006062 0.301568262 0.331265647 0.359923787 0.399352373 0.403892271 0.452891074 0.504369716 0.526650169 0.561045194 0.624932773 0.635579717 0.639565647 0.696358905 0.760734738 0.770776766 0.774214132 0.778180989 0.781855454 0.796089796 0.797753684 0.806526960 0.809780649 0.826923680 0.841163105 0.845460081 0.859491011 0.864885811 0.882903722 0.891097128 0.903932015 0.906872143 0.911376061 0.912850744 0.928720555 0.933061200 0.943708457 0.977470121 0.996720681 1.041641657 1.048178227 1.078202061 1.084943743 1.298550533</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">81</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.94038046" y3="0.13221263" z3="1.53670301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.58631456" y3="0.3715636" z3="0.67563124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.89703412" y3="0.34863815" z3="1.2383372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20512739" y3="0.82558206" z3="2.35632617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.10193083" y3="-1.32644486" z3="1.95285577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.92945568" y3="-1.97472108" z3="1.07448398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.15022786" y3="-1.50572586" z3="2.26271764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.16597897" y3="-1.78301471" z3="3.0729039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.11461568" y3="-1.67071267" z3="2.74923188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.32462972" y3="-2.85784485" z3="3.26742081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.36922927" y3="-1.02588811" z3="4.39255346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.45077815" y3="-1.05192164" z3="4.65355963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.07793971" y3="0.03205844" z3="4.29806159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.62363274" y3="-1.66316456" z3="5.53638258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.76455032" y3="-1.58821363" z3="7.25894859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.20428034" y3="-2.2731301" z3="6.5942851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.19458466" y3="-2.2377798" z3="8.04324882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.79045282" y3="-0.59408475" z3="7.89062688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.33154932" y3="0.06482437" z3="8.59510714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38016269" y3="0.06707244" z3="7.10502137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.3486548" y3="-1.28614516" z3="8.64069106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.000052" y3="-1.80936063" z3="7.91149159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.08033307" y3="-2.07541763" z3="9.28910211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.19925851" y3="-0.3512925" z3="9.50471533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.96352791" y3="-0.95376241" z3="10.02826958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.56664032" y3="0.09129341" z3="10.29289868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.89097389" y3="0.77231934" z3="8.73147694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.16441298" y3="1.47279465" z3="8.28214736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.54835966" y3="1.36221498" z3="9.3978078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.51568922" y3="0.36960807" z3="7.909904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.84265377" y3="-2.92033696" z3="5.74384911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.13180917" y3="-2.97370938" z3="6.8436299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.87398562" y3="-0.93228869" z3="6.4597515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.76191328" y3="0.13704063" z3="6.24355699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.15719045" y3="1.81317603" z3="7.73534645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.15420227" y3="1.40277796" z3="6.71055929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.04758419" y3="2.90735545" z3="7.64995089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.14911685" y3="1.60861353" z3="8.17652148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.03555585" y3="1.22083956" z3="8.587292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.06870898" y3="1.3905576" z3="8.08397377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.97570602" y3="1.77132107" z3="9.5426628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.19616065" y3="-0.26385601" z3="8.91747233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.04726798" y3="-0.38778944" z3="9.6171622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.31495944" y3="-0.65298115" z3="9.45438778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.5240091" y3="-1.20711926" z3="7.78184792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.46970036" y3="-2.45928166" z3="8.00085194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.321341" y3="-0.83653921" z3="7.10362426">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.9404,.1322,1.5367;-5.5863,.3716,.6756;-3.897,.3486,1.2383;-5.2051,.8256,2.3563;-5.1019,-1.3264,1.9529;-4.9295,-1.9747,1.0745;-6.1502,-1.5057,2.2627;-4.166,-1.783,3.0729;-3.1146,-1.6707,2.7492;-4.3246,-2.8578,3.2674;-4.3692,-1.0259,4.3926;-5.4508,-1.0519,4.6536;-4.0779,.0321,4.2981;-3.6236,-1.6632,5.5364;-1.7646,-1.5882,7.2589;-1.2043,-2.2731,6.5943;-2.1946,-2.2378,8.0432;-.7905,-.5941,7.8906;-1.3315,.0648,8.5951;-.3802,.0671,7.105;.3487,-1.2861,8.6407;1.0001,-1.8094,7.9115;-.0803,-2.0754,9.2891;1.1993,-.3513,9.5047;1.9635,-.9538,10.0283;.5666,.0913,10.2929;1.891,.7723,8.7315;1.1644,1.4728,8.2821;2.5484,1.3622,9.3978;2.5157,.3696,7.9099;-3.8427,-2.9203,5.7438;-4.1318,-2.9737,6.8436;-2.874,-.9323,6.4598;-2.7619,.137,6.2436;-5.1572,1.8132,7.7353;-5.1542,1.4028,6.7106;-5.0476,2.9074,7.65;-6.1491,1.6086,8.1765;-4.0356,1.2208,8.5873;-3.0687,1.3906,8.084;-3.9757,1.7713,9.5427;-4.1962,-.2639,8.9175;-5.0473,-.3878,9.6172;-3.315,-.653,9.4544;-4.524,-1.2071,7.7818;-4.4697,-2.4593,8.0009;-5.3213,-.8365,7.1036;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262187251811</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">0.005528083671 0.001239789776 0.035629956679 0.008421369195</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">-0.125344732 -0.003126753 0.000165333 0.000594806 0.000700734 0.001297793 0.001491536 0.002147837 0.002423279 0.003530703 0.004094129 0.005420768 0.006028086 0.007298328 0.007616873 0.007944458 0.009083546 0.009642340 0.012844081 0.013372979 0.014702587 0.018699757 0.020640040 0.022237536 0.024829070 0.027006342 0.028118778 0.030317184 0.030624468 0.032009134 0.036411962 0.038266343 0.040939494 0.041503702 0.045164152 0.047294494 0.048315006 0.049879441 0.052710007 0.053388078 0.054128539 0.056391961 0.057579837 0.057888785 0.063001257 0.064029280 0.065421057 0.069064577 0.071384038 0.075479078 0.077195559 0.078874837 0.082333199 0.082711667 0.085952111 0.087367429 0.094348751 0.095534692 0.099241731 0.108583293 0.109440057 0.111789939 0.113306639 0.113814549 0.116129124 0.118243628 0.124648474 0.130176735 0.131477034 0.138563546 0.140004570 0.146420487 0.149381598 0.153003160 0.158771828 0.163305371 0.165884724 0.173631185 0.180655295 0.186132261 0.197314210 0.201456202 0.206307940 0.211485007 0.216935329 0.219663875 0.226550281 0.242166928 0.254848366 0.265764364 0.282201023 0.292198383 0.301568897 0.331309977 0.359948504 0.399578570 0.404989463 0.453459423 0.504594822 0.526658782 0.562701118 0.624953741 0.636896107 0.640195826 0.696391052 0.760735228 0.770834819 0.774362253 0.778199420 0.783003346 0.796182775 0.797756293 0.806815026 0.810835090 0.826925842 0.841187036 0.846579139 0.859508095 0.864947584 0.884405483 0.891125100 0.903939952 0.907340192 0.911379001 0.912898078 0.928755963 0.933063534 0.946318897 0.977498553 0.996753611 1.041953611 1.048557264 1.078399384 1.087206077 1.298670331</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">82</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.92767982" y3="0.14140877" z3="1.54294747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.57144776" y3="0.38722439" z3="0.67905635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.88298206" y3="0.36001632" z3="1.260908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20560033" y3="0.82971874" z3="2.35933799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.09192835" y3="-1.32322019" z3="1.95038103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.91162245" y3="-1.96699306" z3="1.06936304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.14037075" y3="-1.5094601" z3="2.25423679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.15897978" y3="-1.77556042" z3="3.07708102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.10603359" y3="-1.65472239" z3="2.75846261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.3110971" y3="-2.8507786" z3="3.264557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.37495447" y3="-1.02942439" z3="4.39985938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.45230419" y3="-1.06760736" z3="4.64978945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.09055967" y3="0.031435" z3="4.31219766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.62799595" y3="-1.6657605" z3="5.54297025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.76863504" y3="-1.58857577" z3="7.26465841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.21117777" y3="-2.27647764" z3="6.60092893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.19838044" y3="-2.2363623" z3="8.05186896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.79144653" y3="-0.59403461" z3="7.89004354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.32962727" y3="0.07070065" z3="8.59036827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38220474" y3="0.06144146" z3="7.09962888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.34781079" y3="-1.28465401" z3="8.64120001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.98987429" y3="-1.81958131" z3="7.91753111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.08141332" y3="-2.0614756" z3="9.29863746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.2054225" y3="-0.34494054" z3="9.49488233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.96609132" y3="-0.94487548" z3="10.02531168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.56814288" y3="0.10332434" z3="10.28372319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.90004045" y3="0.76581146" z3="8.71145457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.17111452" y3="1.45975965" z3="8.25899912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.56058321" y3="1.36070553" z3="9.36217785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.51905584" y3="0.34942979" z3="7.89724923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.8472073" y3="-2.92295597" z3="5.75034666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.13475389" y3="-2.97614483" z3="6.84984305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.87851491" y3="-0.93403461" z3="6.46508666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.76703567" y3="0.13400096" z3="6.24747098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.16415778" y3="1.80745697" z3="7.7304212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.15634142" y3="1.39597225" z3="6.7053266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.05675934" y3="2.90232345" z3="7.64417494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.15746879" y3="1.60059952" z3="8.16841899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.04373357" y3="1.21974447" z3="8.58728595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.07581561" y3="1.39016595" z3="8.08615201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.98769356" y3="1.77304866" z3="9.54131409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.20161009" y3="-0.2642084" z3="8.92179731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.05182711" y3="-0.38741369" z3="9.62235123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.31910723" y3="-0.65028431" z3="9.45876433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.52899098" y3="-1.21002712" z3="7.78875846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.47088699" y3="-2.4628881" z3="8.00774351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.32727424" y3="-0.84248975" z3="7.11028428">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.9277,.1414,1.5429;-5.5714,.3872,.6791;-3.883,.36,1.2609;-5.2056,.8297,2.3593;-5.0919,-1.3232,1.9504;-4.9116,-1.967,1.0694;-6.1404,-1.5095,2.2542;-4.159,-1.7756,3.0771;-3.106,-1.6547,2.7585;-4.3111,-2.8508,3.2646;-4.375,-1.0294,4.3999;-5.4523,-1.0676,4.6498;-4.0906,.0314,4.3122;-3.628,-1.6658,5.543;-1.7686,-1.5886,7.2647;-1.2112,-2.2765,6.6009;-2.1984,-2.2364,8.0519;-.7914,-.594,7.89;-1.3296,.0707,8.5904;-.3822,.0614,7.0996;.3478,-1.2847,8.6412;.9899,-1.8196,7.9175;-.0814,-2.0615,9.2986;1.2054,-.3449,9.4949;1.9661,-.9449,10.0253;.5681,.1033,10.2837;1.9,.7658,8.7115;1.1711,1.4598,8.259;2.5606,1.3607,9.3622;2.5191,.3494,7.8972;-3.8472,-2.923,5.7503;-4.1348,-2.9761,6.8498;-2.8785,-.934,6.4651;-2.767,.134,6.2475;-5.1642,1.8075,7.7304;-5.1563,1.396,6.7053;-5.0568,2.9023,7.6442;-6.1575,1.6006,8.1684;-4.0437,1.2197,8.5873;-3.0758,1.3902,8.0862;-3.9877,1.773,9.5413;-4.2016,-.2642,8.9218;-5.0518,-.3874,9.6224;-3.3191,-.6503,9.4588;-4.529,-1.21,7.7888;-4.4709,-2.4629,8.0077;-5.3273,-.8425,7.1103;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262260070362</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">0.003617791070 0.000821346819 0.029668224114 0.008421168991</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">-0.125355786 -0.001876007 0.000167908 0.000594973 0.000703113 0.001300323 0.001492198 0.002186865 0.002441066 0.003533456 0.004096023 0.005463967 0.006031528 0.007311692 0.007620454 0.007976095 0.009083855 0.009639515 0.012850251 0.013375871 0.014749107 0.018805048 0.020665493 0.022605861 0.024850172 0.027008172 0.028116560 0.030338591 0.030641407 0.032008772 0.036476212 0.038412908 0.040963069 0.041511703 0.045165416 0.047305488 0.048327726 0.050284046 0.052732214 0.053390634 0.054436168 0.056667379 0.057626233 0.058055597 0.063008336 0.064154972 0.065684850 0.069303322 0.071456426 0.075535914 0.077202830 0.078883720 0.082337748 0.082717720 0.085956762 0.087387768 0.094382308 0.095644976 0.099245247 0.108584635 0.109621639 0.111796929 0.113310267 0.113815269 0.116193513 0.118263108 0.124749337 0.130240049 0.131683166 0.138747940 0.140006198 0.146439579 0.149409565 0.153005636 0.159152212 0.163329676 0.166043752 0.173672559 0.180660230 0.186128420 0.197392135 0.201664389 0.206421303 0.211559220 0.217249230 0.219970478 0.226550340 0.242456438 0.254866346 0.265873336 0.282234690 0.292259268 0.301594026 0.331338996 0.360032754 0.399769497 0.405680978 0.453460388 0.504676587 0.526692379 0.563475977 0.624960574 0.637145633 0.640473146 0.696404905 0.760822305 0.770873639 0.774448273 0.778211558 0.783975089 0.796195054 0.797759900 0.806890219 0.811863391 0.826943646 0.841282271 0.846826865 0.859531487 0.864954794 0.884856366 0.891140380 0.903940456 0.907460575 0.911385187 0.912908160 0.928756516 0.933068546 0.947830382 0.977647238 0.996832865 1.041989008 1.048982017 1.078784730 1.087437399 1.298771555</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">83</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.91951822" y3="0.14962886" z3="1.553349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.55009247" y3="0.39487705" z3="0.68409264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.87153067" y3="0.37547898" z3="1.27931389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20663894" y3="0.83276799" z3="2.37286437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.0759251" y3="-1.31607893" z3="1.95009865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.88195423" y3="-1.95116057" z3="1.06987772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.12482783" y3="-1.50830806" z3="2.2388798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.15212907" y3="-1.77448303" z3="3.0802499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.09660505" y3="-1.64821842" z3="2.77292246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.30186957" y3="-2.85260166" z3="3.26095081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.38299079" y3="-1.03449176" z3="4.40465378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.46318642" y3="-1.08250202" z3="4.65099417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.10466147" y3="0.03019333" z3="4.32077032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.63620972" y3="-1.66926355" z3="5.54862836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.77378909" y3="-1.59069166" z3="7.2680404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.21834526" y3="-2.28163955" z3="6.60646528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.20279625" y3="-2.23417969" z3="8.05840201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.7947988" y3="-0.59464013" z3="7.88946189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.33331079" y3="0.07295108" z3="8.58835411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38252499" y3="0.05903133" z3="7.09694835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.34374583" y3="-1.28258993" z3="8.64366679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.98661911" y3="-1.82213417" z3="7.91840427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.08687222" y3="-2.05789623" z3="9.3067742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.20730891" y3="-0.34055464" z3="9.48541376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.96719671" y3="-0.94172214" z3="10.01749986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.57958541" y3="0.12072281" z3="10.26954843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.90684025" y3="0.76059032" z3="8.6897067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.18371209" y3="1.45687009" z3="8.23065707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.57150833" y3="1.35695419" z3="9.34265801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.52371182" y3="0.33481919" z3="7.87728741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.85359026" y3="-2.9265587" z3="5.75715623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.13925669" y3="-2.97874513" z3="6.85777267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.88460895" y3="-0.93710951" z3="6.46903013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.77361565" y3="0.13130398" z3="6.25103402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.17022009" y3="1.80351244" z3="7.72687224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.15928777" y3="1.38929262" z3="6.70349821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.0651978" y3="2.89792109" z3="7.63785376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.16401502" y3="1.59575493" z3="8.16292462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.05073708" y3="1.21997325" z3="8.58790968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.0816215" y3="1.39188449" z3="8.08906882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.9986349" y3="1.77502353" z3="9.54146683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.20655673" y3="-0.26425277" z3="8.92429709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.05676699" y3="-0.38826417" z3="9.62523695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.32356536" y3="-0.64823535" z3="9.4622566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.53280486" y3="-1.21287055" z3="7.79240642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.47415422" y3="-2.46382771" z3="8.0153339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.33250166" y3="-0.84719428" z3="7.11429924">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.9195,.1496,1.5533;-5.5501,.3949,.6841;-3.8715,.3755,1.2793;-5.2066,.8328,2.3729;-5.0759,-1.3161,1.9501;-4.882,-1.9512,1.0699;-6.1248,-1.5083,2.2389;-4.1521,-1.7745,3.0802;-3.0966,-1.6482,2.7729;-4.3019,-2.8526,3.261;-4.383,-1.0345,4.4047;-5.4632,-1.0825,4.651;-4.1047,.0302,4.3208;-3.6362,-1.6693,5.5486;-1.7738,-1.5907,7.268;-1.2183,-2.2816,6.6065;-2.2028,-2.2342,8.0584;-.7948,-.5946,7.8895;-1.3333,.073,8.5884;-.3825,.059,7.0969;.3437,-1.2826,8.6437;.9866,-1.8221,7.9184;-.0869,-2.0579,9.3068;1.2073,-.3406,9.4854;1.9672,-.9417,10.0175;.5796,.1207,10.2695;1.9068,.7606,8.6897;1.1837,1.4569,8.2307;2.5715,1.357,9.3427;2.5237,.3348,7.8773;-3.8536,-2.9266,5.7572;-4.1393,-2.9787,6.8578;-2.8846,-.9371,6.469;-2.7736,.1313,6.251;-5.1702,1.8035,7.7269;-5.1593,1.3893,6.7035;-5.0652,2.8979,7.6379;-6.164,1.5958,8.1629;-4.0507,1.22,8.5879;-3.0816,1.3919,8.0891;-3.9986,1.775,9.5415;-4.2066,-.2643,8.9243;-5.0568,-.3883,9.6252;-3.3236,-.6482,9.4623;-4.5328,-1.2129,7.7924;-4.4742,-2.4638,8.0153;-5.3325,-.8472,7.1143;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262302925615</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">0.003489731338 0.000865939386 0.035612879900 0.008421589477</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">-0.125359971 -0.002079365 0.000167150 0.000600786 0.000742518 0.001343535 0.001494565 0.002187349 0.002512080 0.003554097 0.004101367 0.005468630 0.006034241 0.007331028 0.007634281 0.007983721 0.009083933 0.009653813 0.012851172 0.013379619 0.014745229 0.018872353 0.020665920 0.022660184 0.024859019 0.027014326 0.028151043 0.030340926 0.030661166 0.032009502 0.036506844 0.038710190 0.040997163 0.041520158 0.045166258 0.047307525 0.048341745 0.050605105 0.052757399 0.053391289 0.054594757 0.056939465 0.057673194 0.058475601 0.063016050 0.064184073 0.065928234 0.069463981 0.071517277 0.075545386 0.077208024 0.078885812 0.082338539 0.082738333 0.085961805 0.087393116 0.094383657 0.095654547 0.099301418 0.108584731 0.109706612 0.111797027 0.113324784 0.113815751 0.116279627 0.118269571 0.124775696 0.130253150 0.131962867 0.138929471 0.140006605 0.146441268 0.149547394 0.153016399 0.159519897 0.163366477 0.166313569 0.173826571 0.180679564 0.186153706 0.197455026 0.201772902 0.206426794 0.211580378 0.217238454 0.220357345 0.226617931 0.242639781 0.254868572 0.266041222 0.282246739 0.292320421 0.301678026 0.331350160 0.360101608 0.399822453 0.405963415 0.453545387 0.504790177 0.526710319 0.563721978 0.624971702 0.637212603 0.640514647 0.696601095 0.760921309 0.770903473 0.774494334 0.778235269 0.784760256 0.796228356 0.797761731 0.806894477 0.812876051 0.826953517 0.841688172 0.846825634 0.859638683 0.865037092 0.885075204 0.891240186 0.903945852 0.908225299 0.911385517 0.912910800 0.928796427 0.933083940 0.948320227 0.977778496 0.997102440 1.041996135 1.049376680 1.079093376 1.087439217 1.298824211</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">84</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.90485858" y3="0.15833978" z3="1.55797658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.53714124" y3="0.40245451" z3="0.68449025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.85949603" y3="0.39418846" z3="1.29323836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20302459" y3="0.83381598" z3="2.37844696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.05917634" y3="-1.3108841" z3="1.94893776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.85932379" y3="-1.9454212" z3="1.06318012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.11219108" y3="-1.50955784" z3="2.23520987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.14181834" y3="-1.76753906" z3="3.08515789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.08592704" y3="-1.63285324" z3="2.78709622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.28658941" y3="-2.84679009" z3="3.25911974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.3872375" y3="-1.03746653" z3="4.41094504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.4687483" y3="-1.09547768" z3="4.6502164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.12103183" y3="0.02714634" z3="4.3370631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.64125171" y3="-1.67247926" z3="5.55523537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.77872328" y3="-1.59119464" z3="7.27401822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.22514004" y3="-2.28410474" z3="6.6119328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.20636988" y3="-2.23352005" z3="8.06685734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.79719477" y3="-0.59402585" z3="7.8880354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.3318463" y3="0.07823518" z3="8.5839554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38848965" y3="0.05215037" z3="7.09066877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.34179985" y3="-1.28206241" z3="8.6418665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.97422157" y3="-1.83336983" z3="7.92252156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.08921117" y3="-2.04534391" z3="9.31391712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.21332527" y3="-0.33766512" z3="9.47657568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.971229" y3="-0.93948005" z3="10.010051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.58737658" y3="0.12934928" z3="10.26299945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.91369895" y3="0.75644734" z3="8.67133351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.19224043" y3="1.45740991" z3="8.21416864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.5881494" y3="1.34972009" z3="9.30704513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.51864872" y3="0.32119943" z3="7.85564487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.85871423" y3="-2.92977699" z3="5.76373773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.14314568" y3="-2.98240587" z3="6.86487172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.89065358" y3="-0.93908634" z3="6.4754642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.78109253" y3="0.12967702" z3="6.25755152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.17726266" y3="1.79862095" z3="7.72276701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.16306708" y3="1.38234487" z3="6.70014239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.07354939" y3="2.89309599" z3="7.63154245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.17178176" y3="1.5906162" z3="8.15682738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.05876173" y3="1.21893586" z3="8.58759718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.08928877" y3="1.39020587" z3="8.09002988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.00896484" y3="1.77721506" z3="9.53878048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.21253876" y3="-0.26407419" z3="8.9285205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.06194894" y3="-0.38674549" z3="9.63012238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.32841388" y3="-0.64533128" z3="9.46633374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.53832409" y3="-1.21535666" z3="7.79937532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.47686936" y3="-2.46744558" z3="8.02266376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.33900567" y3="-0.85237319" z3="7.12111913">
                           <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 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.9049,.1583,1.558;-5.5371,.4025,.6845;-3.8595,.3942,1.2932;-5.203,.8338,2.3784;-5.0592,-1.3109,1.9489;-4.8593,-1.9454,1.0632;-6.1122,-1.5096,2.2352;-4.1418,-1.7675,3.0852;-3.0859,-1.6329,2.7871;-4.2866,-2.8468,3.2591;-4.3872,-1.0375,4.4109;-5.4687,-1.0955,4.6502;-4.121,.0271,4.3371;-3.6413,-1.6725,5.5552;-1.7787,-1.5912,7.274;-1.2251,-2.2841,6.6119;-2.2064,-2.2335,8.0669;-.7972,-.594,7.888;-1.3318,.0782,8.584;-.3885,.0522,7.0907;.3418,-1.2821,8.6419;.9742,-1.8334,7.9225;-.0892,-2.0453,9.3139;1.2133,-.3377,9.4766;1.9712,-.9395,10.0101;.5874,.1293,10.263;1.9137,.7564,8.6713;1.1922,1.4574,8.2142;2.5881,1.3497,9.307;2.5186,.3212,7.8556;-3.8587,-2.9298,5.7637;-4.1431,-2.9824,6.8649;-2.8907,-.9391,6.4755;-2.7811,.1297,6.2576;-5.1773,1.7986,7.7228;-5.1631,1.3823,6.7001;-5.0735,2.8931,7.6315;-6.1718,1.5906,8.1568;-4.0588,1.2189,8.5876;-3.0893,1.3902,8.09;-4.009,1.7772,9.5388;-4.2125,-.2641,8.9285;-5.0619,-.3867,9.6301;-3.3284,-.6453,9.4663;-4.5383,-1.2154,7.7994;-4.4769,-2.4674,8.0227;-5.339,-.8524,7.1211;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262326190852</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">0.005749114433 0.001078192587 0.030291649682 0.008422377711</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">-0.125360099 -0.003023544 0.000167772 0.000602989 0.000767306 0.001444056 0.001540501 0.002278221 0.002649367 0.003577587 0.004129411 0.005469407 0.006072763 0.007357841 0.007635590 0.007986545 0.009084921 0.009763649 0.012874529 0.013381471 0.014781880 0.018870019 0.020677500 0.022660532 0.024862658 0.027023250 0.028240318 0.030340696 0.030678247 0.032012301 0.036505364 0.039037138 0.041038479 0.041527681 0.045171576 0.047366747 0.048359355 0.050796018 0.052790699 0.053391432 0.054592328 0.057079143 0.057698542 0.059753073 0.063027498 0.064193894 0.066248212 0.069576937 0.071591501 0.075545743 0.077287298 0.078893229 0.082340224 0.082808269 0.085964850 0.087394064 0.094412685 0.095676162 0.099364349 0.108585217 0.109737027 0.111797620 0.113337372 0.113816745 0.116363832 0.118272947 0.124786787 0.130252576 0.132228702 0.139033388 0.140021085 0.146562355 0.149763219 0.153098099 0.159784015 0.163413853 0.166775556 0.174113782 0.180713606 0.186219751 0.197501420 0.201803643 0.206440507 0.211580806 0.217303965 0.220672084 0.226865334 0.242674228 0.254876950 0.266256171 0.282247264 0.292369873 0.301773662 0.331359026 0.360173076 0.399831220 0.406072055 0.453803363 0.505041845 0.526712746 0.563820066 0.624980373 0.637296627 0.640577466 0.697061744 0.761004286 0.770930538 0.774530769 0.778281653 0.785498239 0.796356290 0.797779736 0.806895025 0.814252192 0.826958545 0.842274306 0.846976154 0.859780727 0.865116108 0.885317809 0.891550250 0.903971339 0.910273676 0.911388067 0.912922766 0.928966192 0.933091522 0.948372107 0.977878946 0.997582733 1.042006239 1.049639353 1.079303822 1.087630837 1.298848076</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">85</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.89838908" y3="0.16503671" z3="1.56730612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.51804749" y3="0.41529303" z3="0.69070302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.84728703" y3="0.4026286" z3="1.31456144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20717033" y3="0.83793854" z3="2.38716823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.04818753" y3="-1.30680621" z3="1.94682686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.83479479" y3="-1.93005227" z3="1.06323171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.09784949" y3="-1.51319711" z3="2.21882583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.13515298" y3="-1.76482446" z3="3.08766662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.07558966" y3="-1.62386541" z3="2.79509786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.27580454" y3="-2.84557939" z3="3.25528828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.39318848" y3="-1.04048646" z3="4.41732352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.47361293" y3="-1.10853762" z3="4.64919885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.12801602" y3="0.03045611" z3="4.34474909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.64743528" y3="-1.67434844" z3="5.56160131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.7834362" y3="-1.59270193" z3="7.27847528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.23185349" y3="-2.28754971" z3="6.61765098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.20969056" y3="-2.23191028" z3="8.07377199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.80062959" y3="-0.59442998" z3="7.88991585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.33513315" y3="0.08015447" z3="8.58504641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38955012" y3="0.05197818" z3="7.09081156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.33815526" y3="-1.27979133" z3="8.64590213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.97136782" y3="-1.83486485" z3="7.92378379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.09361424" y3="-2.04202308" z3="9.32312764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.21498576" y3="-0.33154831" z3="9.46607967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.97246338" y3="-0.92740494" z3="10.00553442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.59491649" y3="0.1498623" z3="10.24384305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.92082629" y3="0.74610487" z3="8.64746991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.20050219" y3="1.44068167" z3="8.18387699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.59648957" y3="1.34655825" z3="9.28637354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.52885945" y3="0.301149" z3="7.8374964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.86385704" y3="-2.93182628" z3="5.77009506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.14708277" y3="-2.9847001" z3="6.87159441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.89601014" y3="-0.94093793" z3="6.48089848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.78653554" y3="0.12696265" z3="6.26162752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.18388302" y3="1.79392024" z3="7.71946722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.16538551" y3="1.3768339" z3="6.69695367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.08286537" y3="2.88879035" z3="7.62787955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.17942406" y3="1.58312059" z3="8.15068599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.06627958" y3="1.21842011" z3="8.58831548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.09571995" y3="1.39077058" z3="8.09259488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.01995782" y3="1.77879015" z3="9.53887136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.21790978" y3="-0.26437514" z3="8.93205699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.06708259" y3="-0.38715878" z3="9.63425755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.33315314" y3="-0.64325771" z3="9.47064041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.54244454" y3="-1.21807698" z3="7.8042791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.47963731" y3="-2.46876314" z3="8.03000433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.3443891" y3="-0.85709517" z3="7.12642147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.8984,.165,1.5673;-5.518,.4153,.6907;-3.8473,.4026,1.3146;-5.2072,.8379,2.3872;-5.0482,-1.3068,1.9468;-4.8348,-1.9301,1.0632;-6.0978,-1.5132,2.2188;-4.1352,-1.7648,3.0877;-3.0756,-1.6239,2.7951;-4.2758,-2.8456,3.2553;-4.3932,-1.0405,4.4173;-5.4736,-1.1085,4.6492;-4.128,.0305,4.3447;-3.6474,-1.6743,5.5616;-1.7834,-1.5927,7.2785;-1.2319,-2.2875,6.6177;-2.2097,-2.2319,8.0738;-.8006,-.5944,7.8899;-1.3351,.0802,8.585;-.3896,.052,7.0908;.3382,-1.2798,8.6459;.9714,-1.8349,7.9238;-.0936,-2.042,9.3231;1.215,-.3315,9.4661;1.9725,-.9274,10.0055;.5949,.1499,10.2438;1.9208,.7461,8.6475;1.2005,1.4407,8.1839;2.5965,1.3466,9.2864;2.5289,.3011,7.8375;-3.8639,-2.9318,5.7701;-4.1471,-2.9847,6.8716;-2.896,-.9409,6.4809;-2.7865,.127,6.2616;-5.1839,1.7939,7.7195;-5.1654,1.3768,6.697;-5.0829,2.8888,7.6279;-6.1794,1.5831,8.1507;-4.0663,1.2184,8.5883;-3.0957,1.3908,8.0926;-4.02,1.7788,9.5389;-4.2179,-.2644,8.9321;-5.0671,-.3872,9.6343;-3.3332,-.6433,9.4706;-4.5424,-1.2181,7.8043;-4.4796,-2.4688,8.03;-5.3444,-.8571,7.1264;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262355306738</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">0.004541514002 0.001156937678 0.032540890574 0.008421820102</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">-0.125360108 -0.002977710 0.000175878 0.000603443 0.000769052 0.001461720 0.001566924 0.002384919 0.002670941 0.003577019 0.004141280 0.005489150 0.006089356 0.007368079 0.007644414 0.007985976 0.009084737 0.009874674 0.012967802 0.013384541 0.014838239 0.018920284 0.020715387 0.022691165 0.024887210 0.027025206 0.028264894 0.030342014 0.030688542 0.032015486 0.036530379 0.039226172 0.041061919 0.041531897 0.045185390 0.047489011 0.048370970 0.050844473 0.052814394 0.053391378 0.054615724 0.057080332 0.057703751 0.061317510 0.063047049 0.064207513 0.066735856 0.069757210 0.071709077 0.075550119 0.077467951 0.078910534 0.082340960 0.082949552 0.085982478 0.087399794 0.094481052 0.095759959 0.099394247 0.108587401 0.109768081 0.111805442 0.113343601 0.113817626 0.116397379 0.118279141 0.124803434 0.130263382 0.132386542 0.139052382 0.140052684 0.146805432 0.149947957 0.153200653 0.159914096 0.163440639 0.167242461 0.174362929 0.180745193 0.186326367 0.197522038 0.201819308 0.206526704 0.211637365 0.217599112 0.221065179 0.227545536 0.242695350 0.254904566 0.266454353 0.282285505 0.292417987 0.301858559 0.331506335 0.360187010 0.399839879 0.406078958 0.454053045 0.505658277 0.526730294 0.563883612 0.625005028 0.637574271 0.640700232 0.698001945 0.761017207 0.770954399 0.774551295 0.778335994 0.786111263 0.796768424 0.797840504 0.806896493 0.815909612 0.826959214 0.842835970 0.847157737 0.859878209 0.865194071 0.885522404 0.892051974 0.904024631 0.911365243 0.912461067 0.913229150 0.929410612 0.933149775 0.948418567 0.977954832 0.998378468 1.042030980 1.049808520 1.079463497 1.087987205 1.298848888</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">86</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.88457761" y3="0.17434643" z3="1.57456548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.50049358" y3="0.42181707" z3="0.6929093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.83649481" y3="0.42220813" z3="1.33202725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20401124" y3="0.83899416" z3="2.39660454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.02950185" y3="-1.30002336" z3="1.94605379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.80804088" y3="-1.92268039" z3="1.05869862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.08545949" y3="-1.51015579" z3="2.2109551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.12528591" y3="-1.76143715" z3="3.0904184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.06674458" y3="-1.61313509" z3="2.81248761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.26201154" y3="-2.8443097" z3="3.25119416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.3987225" y3="-1.04747147" z3="4.41919074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.4823082" y3="-1.12609033" z3="4.64708423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.15051134" y3="0.02072343" z3="4.35751244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.65387851" y3="-1.67939099" z3="5.56599163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.78888066" y3="-1.59381615" z3="7.28274575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.23927108" y3="-2.29231117" z3="6.62431507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21509292" y3="-2.22948388" z3="8.08104109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.80381181" y3="-0.59461135" z3="7.88763261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.33626551" y3="0.08241549" z3="8.58156851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39538586" y3="0.04714026" z3="7.08545916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.33638965" y3="-1.27869555" z3="8.64256964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.96179405" y3="-1.84301095" z3="7.92565367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.0943914" y3="-2.03074428" z3="9.32815726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.21949717" y3="-0.32722875" z3="9.45735432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.97326086" y3="-0.92715099" z3="9.99971124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.60042606" y3="0.16009022" z3="10.2371636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.92992068" y3="0.74477501" z3="8.62979964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.21344327" y3="1.44020817" z3="8.15871485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.61087493" y3="1.34540772" z3="9.25383265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.52954663" y3="0.28641633" z3="7.8243516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.87035393" y3="-2.93611142" z3="5.77712067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.15197046" y3="-2.98690827" z3="6.87878203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.90189125" y3="-0.94424259" z3="6.48358605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.79309146" y3="0.12414521" z3="6.26383915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.19031386" y3="1.79130691" z3="7.7187123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.1702977" y3="1.37199077" z3="6.69773037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.09134644" y3="2.88573" z3="7.62458854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.18556374" y3="1.58000375" z3="8.14935465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.07279031" y3="1.21894731" z3="8.58972963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.10178195" y3="1.39259993" z3="8.09517005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.02885101" y3="1.78048009" z3="9.53981283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.22271091" y3="-0.26393408" z3="8.93484159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07135958" y3="-0.38702003" z3="9.63764564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.33729676" y3="-0.64150976" z3="9.47334329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.54779982" y3="-1.21930429" z3="7.8087387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.48394716" y3="-2.46983526" z3="8.03612525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.35012971" y3="-0.85979604" z3="7.13046716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.8846,.1743,1.5746;-5.5005,.4218,.6929;-3.8365,.4222,1.332;-5.204,.839,2.3966;-5.0295,-1.3,1.9461;-4.808,-1.9227,1.0587;-6.0855,-1.5102,2.211;-4.1253,-1.7614,3.0904;-3.0667,-1.6131,2.8125;-4.262,-2.8443,3.2512;-4.3987,-1.0475,4.4192;-5.4823,-1.1261,4.6471;-4.1505,.0207,4.3575;-3.6539,-1.6794,5.566;-1.7889,-1.5938,7.2827;-1.2393,-2.2923,6.6243;-2.2151,-2.2295,8.081;-.8038,-.5946,7.8876;-1.3363,.0824,8.5816;-.3954,.0471,7.0855;.3364,-1.2787,8.6426;.9618,-1.843,7.9257;-.0944,-2.0307,9.3282;1.2195,-.3272,9.4574;1.9733,-.9272,9.9997;.6004,.1601,10.2372;1.9299,.7448,8.6298;1.2134,1.4402,8.1587;2.6109,1.3454,9.2538;2.5295,.2864,7.8244;-3.8704,-2.9361,5.7771;-4.152,-2.9869,6.8788;-2.9019,-.9442,6.4836;-2.7931,.1241,6.2638;-5.1903,1.7913,7.7187;-5.1703,1.372,6.6977;-5.0913,2.8857,7.6246;-6.1856,1.58,8.1494;-4.0728,1.2189,8.5897;-3.1018,1.3926,8.0952;-4.0289,1.7805,9.5398;-4.2227,-.2639,8.9348;-5.0714,-.387,9.6376;-3.3373,-.6415,9.4733;-4.5478,-1.2193,7.8087;-4.4839,-2.4698,8.0361;-5.3501,-.8598,7.1305;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262399841000</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">0.003533835761 0.001032815591 0.027489258850 0.008420662846</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">-0.125360245 -0.002501933 0.000175227 0.000608916 0.000814805 0.001461140 0.001566902 0.002424211 0.002709431 0.003635918 0.004143636 0.005544234 0.006088754 0.007369699 0.007649220 0.007986188 0.009083765 0.009915943 0.013083724 0.013388790 0.014839783 0.019055422 0.020728988 0.022695644 0.024925510 0.027028146 0.028264704 0.030341896 0.030719967 0.032022052 0.036586253 0.039256781 0.041062704 0.041531783 0.045194181 0.047551866 0.048369997 0.050841054 0.052822842 0.053392328 0.054629235 0.057084494 0.057703905 0.062240939 0.063093244 0.064238344 0.067230329 0.070003949 0.071897312 0.075550049 0.077621153 0.078910906 0.082346078 0.083084939 0.086074857 0.087425575 0.094539350 0.095774907 0.099422829 0.108600649 0.109860973 0.111857736 0.113355830 0.113855182 0.116419652 0.118287031 0.124810069 0.130278063 0.132447322 0.139055150 0.140071066 0.146866573 0.150011372 0.153211003 0.159932267 0.163441639 0.167389183 0.174460515 0.180767265 0.186522411 0.197538541 0.201818561 0.206645452 0.211755215 0.217954489 0.221235513 0.228539404 0.242871939 0.254942672 0.266747785 0.282517454 0.292471279 0.301894381 0.331829711 0.360188451 0.399872361 0.406124414 0.454112035 0.506568784 0.526837704 0.563907828 0.625028483 0.638092950 0.641157239 0.698653004 0.761018192 0.770966066 0.774552947 0.778362136 0.786294643 0.797150691 0.797923921 0.806897572 0.816966113 0.826959377 0.842991169 0.847442035 0.859928914 0.865244514 0.885548913 0.892421738 0.904116732 0.911366955 0.912836799 0.913912796 0.930071817 0.933199327 0.948959219 0.977972173 0.999364168 1.042184149 1.049858364 1.079512083 1.088747996 1.298947493</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">87</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.87419661" y3="0.18078551" z3="1.58042227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.48466045" y3="0.43047378" z3="0.69495852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.82340777" y3="0.43445171" z3="1.34644858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.2041889" y3="0.84012163" z3="2.40178027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.01556933" y3="-1.2965211" z3="1.94512299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.78320014" y3="-1.91095531" z3="1.05728054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.06781046" y3="-1.51674732" z3="2.20046358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.11826519" y3="-1.7565699" z3="3.09617062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.05555373" y3="-1.60162803" z3="2.8218614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.25002983" y3="-2.84032716" z3="3.25033965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.40563723" y3="-1.04841896" z3="4.42789409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.48662671" y3="-1.13665046" z3="4.64515721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.15560821" y3="0.02791026" z3="4.36719631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.65975636" y3="-1.68064664" z3="5.57287395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.79385867" y3="-1.59419207" z3="7.28796207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.24445788" y3="-2.29261622" z3="6.62776532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.21915995" y3="-2.23075742" z3="8.08726445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.80775804" y3="-0.59323937" z3="7.89007916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.33868123" y3="0.08791764" z3="8.58019544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39878497" y3="0.04386822" z3="7.08447764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.33193941" y3="-1.27536201" z3="8.64804042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.95337256" y3="-1.84677171" z3="7.93093569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.10000062" y3="-2.02305748" z3="9.33996809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.22398792" y3="-0.32367558" z3="9.44727705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.97746154" y3="-0.92129374" z3="9.99122408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.61597034" y3="0.1780649" z3="10.22124639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.93464081" y3="0.73362296" z3="8.60600638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.22132257" y3="1.43442409" z3="8.13621743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.62231717" y3="1.33494459" z3="9.22674056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.53006307" y3="0.26898675" z3="7.79686234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.87419415" y3="-2.93874945" z3="5.78203235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.15583176" y3="-2.99076344" z3="6.88412214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.90791681" y3="-0.94522082" z3="6.49034176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.80043828" y3="0.12304704" z3="6.27015916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.19783014" y3="1.78651065" z3="7.71661887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.17435624" y3="1.36659646" z3="6.69535995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.10024497" y3="2.88142632" z3="7.6220887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.19406505" y3="1.57365061" z3="8.14493401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.08106063" y3="1.21711891" z3="8.59063069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.10993948" y3="1.39006614" z3="8.09679593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.03851809" y3="1.78117489" z3="9.53870738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.22928763" y3="-0.26475757" z3="8.93929297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.07740906" y3="-0.38704269" z3="9.64258492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.34296594" y3="-0.63998606" z3="9.47775772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.55322406" y3="-1.22229387" z3="7.81457215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.4876193" y3="-2.47311239" z3="8.04252295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.35644552" y3="-0.86446899" z3="7.13659771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.8742,.1808,1.5804;-5.4847,.4305,.695;-3.8234,.4345,1.3464;-5.2042,.8401,2.4018;-5.0156,-1.2965,1.9451;-4.7832,-1.911,1.0573;-6.0678,-1.5167,2.2005;-4.1183,-1.7566,3.0962;-3.0556,-1.6016,2.8219;-4.25,-2.8403,3.2503;-4.4056,-1.0484,4.4279;-5.4866,-1.1367,4.6452;-4.1556,.0279,4.3672;-3.6598,-1.6806,5.5729;-1.7939,-1.5942,7.288;-1.2445,-2.2926,6.6278;-2.2192,-2.2308,8.0873;-.8078,-.5932,7.8901;-1.3387,.0879,8.5802;-.3988,.0439,7.0845;.3319,-1.2754,8.648;.9534,-1.8468,7.9309;-.1,-2.0231,9.34;1.224,-.3237,9.4473;1.9775,-.9213,9.9912;.616,.1781,10.2212;1.9346,.7336,8.606;1.2213,1.4344,8.1362;2.6223,1.3349,9.2267;2.5301,.269,7.7969;-3.8742,-2.9387,5.782;-4.1558,-2.9908,6.8841;-2.9079,-.9452,6.4903;-2.8004,.123,6.2702;-5.1978,1.7865,7.7166;-5.1744,1.3666,6.6954;-5.1002,2.8814,7.6221;-6.1941,1.5737,8.1449;-4.0811,1.2171,8.5906;-3.1099,1.3901,8.0968;-4.0385,1.7812,9.5387;-4.2293,-.2648,8.9393;-5.0774,-.387,9.6426;-3.343,-.64,9.4778;-4.5532,-1.2223,7.8146;-4.4876,-2.4731,8.0425;-5.3564,-.8645,7.1366;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262431175075</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">0.003663354863 0.001018695450 0.030867508903 0.008421998734</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">-0.125361281 -0.002517739 0.000180291 0.000611994 0.000867209 0.001463041 0.001580249 0.002423938 0.002838118 0.003765074 0.004159589 0.005627426 0.006109081 0.007373465 0.007682502 0.008002267 0.009085550 0.009918703 0.013165390 0.013410657 0.014850697 0.019151817 0.020727329 0.022707843 0.024954339 0.027031118 0.028297298 0.030339876 0.030806126 0.032034756 0.036732129 0.039255817 0.041065125 0.041534039 0.045196292 0.047555458 0.048378376 0.050873505 0.052827349 0.053394460 0.054635635 0.057086882 0.057703885 0.062467633 0.063153606 0.064270463 0.067493657 0.070229862 0.072109576 0.075568994 0.077661272 0.078930068 0.082351003 0.083110175 0.086253438 0.087457799 0.094556694 0.095790490 0.099445301 0.108627964 0.110041742 0.111961172 0.113378436 0.113976211 0.116429374 0.118293629 0.124811960 0.130287521 0.132446176 0.139055819 0.140070286 0.146867925 0.150007173 0.153244646 0.159931287 0.163442561 0.167386795 0.174463971 0.180781203 0.186770791 0.197598913 0.201817883 0.206718516 0.211836024 0.218290268 0.221359170 0.229697898 0.243254687 0.254999043 0.267037546 0.283003144 0.292536556 0.301911308 0.332467750 0.360191057 0.399911317 0.406219608 0.454122820 0.507544618 0.527005855 0.563912183 0.625060203 0.638682893 0.641989932 0.698973723 0.761029707 0.770966613 0.774554259 0.778370077 0.786327069 0.797347802 0.798004265 0.806900301 0.817614120 0.826959849 0.842989338 0.847671829 0.859941749 0.865305407 0.885559893 0.892623001 0.904244997 0.911418905 0.912905469 0.913910560 0.930592901 0.933240290 0.949936265 0.977972114 1.000329813 1.042291976 1.049882186 1.079512882 1.089532795 1.299211660</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">88</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.86537916" y3="0.18720334" z3="1.58821248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.46702635" y3="0.43892162" z3="0.69893832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.81406057" y3="0.447076" z3="1.36664628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20634777" y3="0.84227781" z3="2.41046761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.99972987" y3="-1.29167393" z3="1.94162813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.75727679" y3="-1.90006406" z3="1.05245196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.05580614" y3="-1.51682449" z3="2.18797994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.10537501" y3="-1.75295669" z3="3.09606617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.04440771" y3="-1.58945102" z3="2.83504549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.23255401" y3="-2.83872804" z3="3.24460742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.40625389" y3="-1.05466688" z3="4.42880206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.49136441" y3="-1.15301682" z3="4.64342885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.17467023" y3="0.01769919" z3="4.37848129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.66463536" y3="-1.68439408" z3="5.57770803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.79928567" y3="-1.59565234" z3="7.29293409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.25407576" y3="-2.29919383" z3="6.63719668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22264807" y3="-2.22461837" z3="8.09665972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.81073265" y3="-0.59461825" z3="7.88817064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.34033993" y3="0.08776641" z3="8.5800516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40279235" y3="0.0430917" z3="7.08079748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.33031378" y3="-1.27571528" z3="8.64420936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.94799782" y3="-1.85317992" z3="7.9289827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.1005254" y3="-2.0160826" z3="9.34333911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.22592926" y3="-0.3174167" z3="9.43663946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.97755376" y3="-0.91153099" z3="9.98660551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.61386325" y3="0.190111" z3="10.21004835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.94411084" y3="0.72970887" z3="8.58554201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.2322978" y3="1.42169023" z3="8.10534992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.63437202" y3="1.33468725" z3="9.1988998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.53581711" y3="0.24977448" z3="7.78664877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.88068582" y3="-2.94080404" z3="5.78987738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.1613472" y3="-2.99118382" z3="6.89183159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.91359741" y3="-0.94768099" z3="6.49465257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.80607777" y3="0.12020952" z3="6.2733413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.20473708" y3="1.78479419" z3="7.71765599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.1812428" y3="1.3633506" z3="6.69759374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.10860626" y3="2.87936874" z3="7.62151569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.2004141" y3="1.57150899" z3="8.14640177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.08746522" y3="1.21765857" z3="8.59237525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.11598409" y3="1.39156605" z3="8.09885055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.04626858" y3="1.78238452" z3="9.54067473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.23453429" y3="-0.26428057" z3="8.94220112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08252374" y3="-0.38686353" z3="9.64594646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.34796327" y3="-0.63835783" z3="9.48130079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.55827932" y3="-1.22325103" z3="7.81869633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.49272767" y3="-2.47267853" z3="8.0493784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.36199798" y3="-0.86662718" z3="7.14051898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 a29" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.8654,.1872,1.5882;-5.467,.4389,.6989;-3.8141,.4471,1.3666;-5.2063,.8423,2.4105;-4.9997,-1.2917,1.9416;-4.7573,-1.9001,1.0525;-6.0558,-1.5168,2.188;-4.1054,-1.753,3.0961;-3.0444,-1.5895,2.835;-4.2326,-2.8387,3.2446;-4.4063,-1.0547,4.4288;-5.4914,-1.153,4.6434;-4.1747,.0177,4.3785;-3.6646,-1.6844,5.5777;-1.7993,-1.5957,7.2929;-1.2541,-2.2992,6.6372;-2.2226,-2.2246,8.0967;-.8107,-.5946,7.8882;-1.3403,.0878,8.5801;-.4028,.0431,7.0808;.3303,-1.2757,8.6442;.948,-1.8532,7.929;-.1005,-2.0161,9.3433;1.2259,-.3174,9.4366;1.9776,-.9115,9.9866;.6139,.1901,10.21;1.9441,.7297,8.5855;1.2323,1.4217,8.1053;2.6344,1.3347,9.1989;2.5358,.2498,7.7866;-3.8807,-2.9408,5.7899;-4.1613,-2.9912,6.8918;-2.9136,-.9477,6.4947;-2.8061,.1202,6.2733;-5.2047,1.7848,7.7177;-5.1812,1.3634,6.6976;-5.1086,2.8794,7.6215;-6.2004,1.5715,8.1464;-4.0875,1.2177,8.5924;-3.116,1.3916,8.0989;-4.0463,1.7824,9.5407;-4.2345,-.2643,8.9422;-5.0825,-.3869,9.6459;-3.348,-.6384,9.4813;-4.5583,-1.2233,7.8187;-4.4927,-2.4727,8.0494;-5.362,-.8666,7.1405;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262459672173</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">0.004145270686 0.001046894882 0.029752728890 0.008421573436</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">-0.125367022 -0.002356536 0.000179697 0.000612566 0.000870680 0.001468679 0.001585110 0.002435157 0.002893457 0.003796472 0.004166450 0.005679806 0.006140014 0.007381576 0.007792472 0.008069384 0.009088395 0.009916890 0.013180391 0.013456171 0.014904236 0.019166790 0.020741367 0.022752553 0.024967837 0.027033877 0.028326725 0.030337994 0.030917728 0.032051851 0.037017892 0.039275437 0.041079158 0.041548132 0.045197044 0.047573811 0.048399569 0.050914067 0.052832808 0.053395760 0.054695181 0.057121094 0.057703892 0.062532322 0.063212672 0.064278642 0.067607245 0.070329337 0.072224823 0.075601730 0.077660012 0.078974379 0.082352668 0.083113567 0.086444222 0.087468884 0.094560644 0.095857018 0.099463197 0.108646451 0.110208676 0.112041125 0.113427004 0.114139556 0.116441918 0.118295592 0.124812377 0.130286529 0.132457403 0.139055735 0.140078796 0.146983106 0.150049941 0.153386854 0.159936463 0.163446335 0.167408988 0.174465713 0.180798741 0.187053823 0.197775866 0.201833614 0.206756012 0.211916714 0.218521272 0.221414791 0.230458200 0.244066368 0.255027761 0.267385293 0.283668224 0.292580918 0.301917671 0.332880929 0.360194564 0.399937468 0.406280310 0.454241201 0.508253672 0.527151358 0.563922221 0.625074663 0.638983318 0.643078469 0.699005274 0.761046818 0.770967051 0.774556816 0.778391386 0.786326795 0.797358679 0.798019539 0.806948636 0.818065471 0.826959832 0.843150446 0.848119919 0.859960435 0.865405601 0.885646104 0.892734559 0.904359578 0.911505635 0.912964889 0.914326395 0.931018141 0.933241560 0.951088370 0.977997628 1.001146146 1.042440816 1.049885754 1.079555270 1.090693923 1.299564764</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">89</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.8511038" y3="0.19636431" z3="1.59453453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.44870579" y3="0.44690607" z3="0.70078512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.80054284" y3="0.46396859" z3="1.38249584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20291509" y3="0.84352893" z3="2.41617655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.98317611" y3="-1.2866954" z3="1.94264325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.72975834" y3="-1.89228619" z3="1.05306501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.03868899" y3="-1.51840336" z3="2.17741052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.10063547" y3="-1.75036221" z3="3.10214967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.03566175" y3="-1.58123268" z3="2.84747108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.22223006" y3="-2.83716262" z3="3.24344827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.41710498" y3="-1.05919663" z3="4.43507144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.49861804" y3="-1.16844798" z3="4.63957182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.18508207" y3="0.0208206" z3="4.3860092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.67198609" y3="-1.68769088" z3="5.58292593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.80496999" y3="-1.59610048" z3="7.29719241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.25898681" y3="-2.299954" z3="6.63983995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22964025" y3="-2.2275781" z3="8.10163792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.81520541" y3="-0.59283181" z3="7.88906674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.34283269" y3="0.0936695" z3="8.576276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40894183" y3="0.03686182" z3="7.07743622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.32623064" y3="-1.27108833" z3="8.64726422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.9377042" y3="-1.85736746" z3="7.93487607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.1050375" y3="-2.00541789" z3="9.35315526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.23060007" y3="-0.31372692" z3="9.42747948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.9794027" y3="-0.91034405" z3="9.98006987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.63079115" y3="0.2081027" z3="10.19421608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.95046135" y3="0.72159493" z3="8.56492894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.24210802" y3="1.41703947" z3="8.08063712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.64415317" y3="1.3301179" z3="9.16914707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.5407548" y3="0.23431163" z3="7.76610528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.88442838" y3="-2.94566409" z3="5.79457551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.16460633" y3="-2.99555603" z3="6.89681848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.91985118" y3="-0.94997202" z3="6.49821884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.81353924" y3="0.11825277" z3="6.27669953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.21204715" y3="1.78169935" z3="7.71824441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.18707085" y3="1.35886626" z3="6.6984834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.11683278" y3="2.87633877" z3="7.62054784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.2080168" y3="1.56802904" z3="8.14642987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.09485931" y3="1.21688888" z3="8.59462115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.12330167" y3="1.3918605" z3="8.1017141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.05515876" y3="1.78279442" z3="9.54206981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.24000334" y3="-0.26502229" z3="8.94588932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.08711997" y3="-0.38758104" z3="9.65038324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.35239545" y3="-0.63756433" z3="9.4841449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.56409643" y3="-1.22541771" z3="7.82375559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.49631078" y3="-2.47590855" z3="8.05409748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.36822779" y3="-0.8701061" z3="7.14557153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.8511,.1964,1.5945;-5.4487,.4469,.7008;-3.8005,.464,1.3825;-5.2029,.8435,2.4162;-4.9832,-1.2867,1.9426;-4.7298,-1.8923,1.0531;-6.0387,-1.5184,2.1774;-4.1006,-1.7504,3.1021;-3.0357,-1.5812,2.8475;-4.2222,-2.8372,3.2434;-4.4171,-1.0592,4.4351;-5.4986,-1.1684,4.6396;-4.1851,.0208,4.386;-3.672,-1.6877,5.5829;-1.805,-1.5961,7.2972;-1.259,-2.3,6.6398;-2.2296,-2.2276,8.1016;-.8152,-.5928,7.8891;-1.3428,.0937,8.5763;-.4089,.0369,7.0774;.3262,-1.2711,8.6473;.9377,-1.8574,7.9349;-.105,-2.0054,9.3532;1.2306,-.3137,9.4275;1.9794,-.9103,9.9801;.6308,.2081,10.1942;1.9505,.7216,8.5649;1.2421,1.417,8.0806;2.6442,1.3301,9.1691;2.5408,.2343,7.7661;-3.8844,-2.9457,5.7946;-4.1646,-2.9956,6.8968;-2.9199,-.95,6.4982;-2.8135,.1183,6.2767;-5.212,1.7817,7.7182;-5.1871,1.3589,6.6985;-5.1168,2.8763,7.6205;-6.208,1.568,8.1464;-4.0949,1.2169,8.5946;-3.1233,1.3919,8.1017;-4.0552,1.7828,9.5421;-4.24,-.265,8.9459;-5.0871,-.3876,9.6504;-3.3524,-.6376,9.4841;-4.5641,-1.2254,7.8238;-4.4963,-2.4759,8.0541;-5.3682,-.8701,7.1456;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262494737310</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">0.003521906593 0.000928690861 0.027121870301 0.008420329098</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">-0.125372007 -0.001847004 0.000187287 0.000612910 0.000871196 0.001488505 0.001586866 0.002441589 0.002896668 0.003804671 0.004173990 0.005683658 0.006152574 0.007398329 0.007883135 0.008178586 0.009096283 0.009915664 0.013180541 0.013487760 0.014962343 0.019165235 0.020766569 0.022782216 0.024976454 0.027038711 0.028335913 0.030335412 0.030975360 0.032062814 0.037383109 0.039331463 0.041096274 0.041575182 0.045199184 0.047635348 0.048423889 0.050920988 0.052840570 0.053395490 0.054754212 0.057234161 0.057704999 0.062536061 0.063233163 0.064287274 0.067648844 0.070361100 0.072259916 0.075626795 0.077672765 0.079005765 0.082353316 0.083136913 0.086567356 0.087468941 0.094563399 0.095893165 0.099463057 0.108659187 0.110279116 0.112079249 0.113449198 0.114212034 0.116452384 0.118295704 0.124819024 0.130287895 0.132509998 0.139055757 0.140099855 0.147063397 0.150134052 0.153598439 0.159936284 0.163446135 0.167440586 0.174481377 0.180816036 0.187216796 0.197957146 0.201840775 0.206779534 0.211979137 0.218668608 0.221494622 0.230990766 0.244825644 0.255051421 0.267571851 0.284198832 0.292625944 0.301919169 0.333288146 0.360200616 0.399944622 0.406301298 0.454463370 0.508635104 0.527195009 0.563978117 0.625083341 0.639195203 0.643832262 0.699007749 0.761066994 0.770969761 0.774556933 0.778420299 0.786333395 0.797379068 0.798019768 0.807142157 0.818505232 0.826960318 0.843565867 0.848405617 0.859965477 0.865523837 0.885767869 0.892849199 0.904452455 0.911565885 0.912968822 0.915142258 0.931373405 0.933246446 0.952110328 0.978067255 1.001823918 1.042467338 1.049886022 1.079660125 1.091557683 1.299941810</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">90</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.84352968" y3="0.19965439" z3="1.60009852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.43308145" y3="0.4526719" z3="0.7025467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.79119715" y3="0.47401683" z3="1.39816141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20615051" y3="0.84269309" z3="2.42204239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.96654248" y3="-1.28339035" z3="1.93833123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.70317369" y3="-1.87974814" z3="1.04722614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.02254757" y3="-1.52436341" z3="2.1666236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.08610732" y3="-1.74459983" z3="3.10342954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.02298178" y3="-1.56624962" z3="2.8601432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.20312863" y3="-2.83324521" z3="3.23917614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.41631318" y3="-1.06183832" z3="4.43800111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.50135499" y3="-1.17946425" z3="4.63634172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.19888836" y3="0.01572877" z3="4.3987415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.67625968" y3="-1.69030775" z3="5.5882539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.81036675" y3="-1.59714316" z3="7.30251969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.2680807" y3="-2.30520718" z3="6.64872577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23204674" y3="-2.2209732" z3="8.11122037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.81837057" y3="-0.59332019" z3="7.88824029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.34497856" y3="0.09593461" z3="8.57525006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.41088921" y3="0.03670482" z3="7.07440379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.32324254" y3="-1.27064888" z3="8.64723683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.93131211" y3="-1.86333988" z3="7.93575823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.1078455" y3="-1.9974309" z3="9.36055916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.2333545" y3="-0.30858106" z3="9.41581228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.98135568" y3="-0.90124036" z3="9.97216257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.63246356" y3="0.22052507" z3="10.1825809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.95685376" y3="0.71400922" z3="8.54138293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.25220387" y3="1.41045131" z3="8.05395775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.65810215" y3="1.32033489" z3="9.1420252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.53737501" y3="0.21395362" z3="7.74601918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89109101" y3="-2.94697408" z3="5.80123965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.17088936" y3="-2.99677325" z3="6.90307242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.92589693" y3="-0.95173133" z3="6.50427713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.82013023" y3="0.11599722" z3="6.28154262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.22036798" y3="1.77992668" z3="7.72120764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.19579789" y3="1.3574521" z3="6.70114901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.12635744" y3="2.87490667" z3="7.62401234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.2158567" y3="1.56477394" z3="8.15020059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.10166133" y3="1.21626627" z3="8.59636352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.1311437" y3="1.39047805" z3="8.10174966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.06052079" y3="1.78307823" z3="9.54295343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.24545117" y3="-0.26502783" z3="8.94933134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.09183818" y3="-0.3878656" z3="9.65484414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.35700584" y3="-0.63623365" z3="9.48729936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.56923424" y3="-1.22684851" z3="7.82796309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.50268571" y3="-2.47556585" z3="8.06124298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.37398422" y3="-0.87210861" z3="7.14993082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.8435,.1997,1.6001;-5.4331,.4527,.7025;-3.7912,.474,1.3982;-5.2062,.8427,2.422;-4.9665,-1.2834,1.9383;-4.7032,-1.8797,1.0472;-6.0225,-1.5244,2.1666;-4.0861,-1.7446,3.1034;-3.023,-1.5662,2.8601;-4.2031,-2.8332,3.2392;-4.4163,-1.0618,4.438;-5.5014,-1.1795,4.6363;-4.1989,.0157,4.3987;-3.6763,-1.6903,5.5883;-1.8104,-1.5971,7.3025;-1.2681,-2.3052,6.6487;-2.232,-2.221,8.1112;-.8184,-.5933,7.8882;-1.345,.0959,8.5753;-.4109,.0367,7.0744;.3232,-1.2706,8.6472;.9313,-1.8633,7.9358;-.1078,-1.9974,9.3606;1.2334,-.3086,9.4158;1.9814,-.9012,9.9722;.6325,.2205,10.1826;1.9569,.714,8.5414;1.2522,1.4105,8.054;2.6581,1.3203,9.142;2.5374,.214,7.746;-3.8911,-2.947,5.8012;-4.1709,-2.9968,6.9031;-2.9259,-.9517,6.5043;-2.8201,.116,6.2815;-5.2204,1.7799,7.7212;-5.1958,1.3575,6.7011;-5.1264,2.8749,7.624;-6.2159,1.5648,8.1502;-4.1017,1.2163,8.5964;-3.1311,1.3905,8.1017;-4.0605,1.7831,9.543;-4.2455,-.265,8.9493;-5.0918,-.3879,9.6548;-3.357,-.6362,9.4873;-4.5692,-1.2268,7.828;-4.5027,-2.4756,8.0612;-5.374,-.8721,7.1499;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262528571092</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">0.002883516868 0.000784389093 0.030651612764 0.008421289776</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">-0.125374489 -0.001249247 0.000186657 0.000613659 0.000878987 0.001496119 0.001597005 0.002443666 0.002897281 0.003889049 0.004225634 0.005684187 0.006151801 0.007406982 0.007921947 0.008227600 0.009099920 0.009914483 0.013180737 0.013500475 0.014996249 0.019169503 0.020784338 0.022796913 0.024982376 0.027049764 0.028338491 0.030334890 0.030982203 0.032065917 0.037686820 0.039459525 0.041110891 0.041613667 0.045202515 0.047695915 0.048448575 0.050921177 0.052850349 0.053396738 0.054764233 0.057385783 0.057712591 0.062541734 0.063238100 0.064336427 0.067666429 0.070368531 0.072262166 0.075629853 0.077686365 0.079011266 0.082356454 0.083158810 0.086630244 0.087487516 0.094568524 0.095891455 0.099476385 0.108664288 0.110291867 0.112088136 0.113463520 0.114218226 0.116462402 0.118298160 0.124831999 0.130300282 0.132554121 0.139059211 0.140121631 0.147073858 0.150193825 0.153752996 0.159942027 0.163449087 0.167454048 0.174503955 0.180830670 0.187283231 0.198125066 0.201846569 0.206808626 0.212097912 0.218749863 0.221542494 0.231175856 0.245486189 0.255055748 0.267680791 0.284525706 0.292679634 0.301924220 0.333388799 0.360206211 0.399946307 0.406308517 0.454612338 0.508744366 0.527195911 0.564097032 0.625084678 0.639292839 0.644157948 0.699034162 0.761089693 0.770972316 0.774560252 0.778450219 0.786355978 0.797468230 0.798035104 0.807445718 0.818884819 0.826963340 0.844133375 0.848672013 0.859967857 0.865623281 0.885891008 0.892976564 0.904516340 0.911593761 0.912971732 0.915669932 0.931626759 0.933257420 0.952783457 0.978153557 1.002182460 1.042492951 1.049903160 1.079836373 1.092236249 1.300318468</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">91</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.82955788" y3="0.20875208" z3="1.60694864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.41381407" y3="0.46126561" z3="0.70546438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.77830393" y3="0.48987611" z3="1.41625549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20309031" y3="0.84510958" z3="2.4283324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.95012889" y3="-1.27890507" z3="1.93797637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.67532613" y3="-1.8724452" z3="1.04708239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.00705448" y3="-1.52425336" z3="2.15312458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.07901825" y3="-1.74348748" z3="3.10677585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.01224195" y3="-1.55941041" z3="2.87112926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.18979727" y3="-2.83309694" z3="3.23565797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.42413856" y3="-1.06878298" z3="4.44134411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.50694034" y3="-1.19833675" z3="4.63336385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.21114319" y3="0.01377542" z3="4.40269244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.68342062" y3="-1.69278619" z3="5.59335864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.81651469" y3="-1.59725822" z3="7.30699309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.27543706" y3="-2.30733733" z3="6.65306138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23931569" y3="-2.22176295" z3="8.11736464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.82231692" y3="-0.59237536" z3="7.88736171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.34619632" y3="0.10059523" z3="8.57161584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.4175861" y3="0.03044074" z3="7.06940575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.31992576" y3="-1.26789073" z3="8.64638707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.92202232" y3="-1.86881145" z3="7.93809264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.11150197" y3="-1.98864013" z3="9.36622551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.23661797" y3="-0.304437" z3="9.40635738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.98221637" y3="-0.89715048" z3="9.96687731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.64314603" y3="0.23624423" z3="10.16688843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.96444505" y3="0.70764907" z3="8.52212263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.26035731" y3="1.3976199" z3="8.02672465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.66629042" y3="1.32079325" z3="9.11137358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.54748688" y3="0.19896007" z3="7.73136736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89522471" y3="-2.95039713" z3="5.80706943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.17450843" y3="-2.99863984" z3="6.90926324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.9322525" y3="-0.95304623" z3="6.50753649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.82705875" y3="0.11498941" z3="6.2846033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.22860989" y3="1.77809727" z3="7.72438489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.20684477" y3="1.35208918" z3="6.70665022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.13453183" y3="2.87200291" z3="7.62272179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.22278395" y3="1.56563808" z3="8.15609962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.10871827" y3="1.21653794" z3="8.59933335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.13808459" y3="1.39256572" z3="8.10458166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.06851073" y3="1.78390826" z3="9.54611206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.25066915" y3="-0.26504007" z3="8.95342765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.09587404" y3="-0.38789712" z3="9.66016559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.36101903" y3="-0.63483402" z3="9.49029583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.57553913" y3="-1.22784929" z3="7.83365354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.5061364" y3="-2.47806397" z3="8.06596244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.38078134" y3="-0.87463709" z3="7.15576541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.8296,.2088,1.6069;-5.4138,.4613,.7055;-3.7783,.4899,1.4163;-5.2031,.8451,2.4283;-4.9501,-1.2789,1.938;-4.6753,-1.8724,1.0471;-6.0071,-1.5243,2.1531;-4.079,-1.7435,3.1068;-3.0122,-1.5594,2.8711;-4.1898,-2.8331,3.2357;-4.4241,-1.0688,4.4413;-5.5069,-1.1983,4.6334;-4.2111,.0138,4.4027;-3.6834,-1.6928,5.5934;-1.8165,-1.5973,7.307;-1.2754,-2.3073,6.6531;-2.2393,-2.2218,8.1174;-.8223,-.5924,7.8874;-1.3462,.1006,8.5716;-.4176,.0304,7.0694;.3199,-1.2679,8.6464;.922,-1.8688,7.9381;-.1115,-1.9886,9.3662;1.2366,-.3044,9.4064;1.9822,-.8972,9.9669;.6431,.2362,10.1669;1.9644,.7076,8.5221;1.2604,1.3976,8.0267;2.6663,1.3208,9.1114;2.5475,.199,7.7314;-3.8952,-2.9504,5.8071;-4.1745,-2.9986,6.9093;-2.9323,-.953,6.5075;-2.8271,.115,6.2846;-5.2286,1.7781,7.7244;-5.2068,1.3521,6.7067;-5.1345,2.872,7.6227;-6.2228,1.5656,8.1561;-4.1087,1.2165,8.5993;-3.1381,1.3926,8.1046;-4.0685,1.7839,9.5461;-4.2507,-.265,8.9534;-5.0959,-.3879,9.6602;-3.361,-.6348,9.4903;-4.5755,-1.2278,7.8337;-4.5061,-2.4781,8.066;-5.3808,-.8746,7.1558;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262557028303</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">0.002609057206 0.000634907734 0.027912503203 0.008420320199</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">-0.125375539 -0.000973396 0.000194479 0.000614753 0.000887123 0.001495910 0.001624685 0.002444724 0.002901510 0.003992993 0.004400700 0.005711279 0.006158137 0.007413316 0.007963360 0.008231048 0.009099240 0.009918260 0.013183317 0.013506067 0.015015040 0.019171541 0.020793948 0.022804832 0.024992878 0.027077826 0.028365017 0.030337997 0.030982042 0.032066873 0.037886506 0.039619233 0.041120913 0.041655269 0.045203681 0.047708842 0.048470247 0.050931875 0.052861811 0.053402651 0.054764705 0.057460673 0.057741611 0.062542019 0.063249397 0.064420375 0.067669748 0.070373495 0.072262619 0.075629936 0.077692154 0.079012796 0.082358206 0.083167582 0.086641392 0.087514064 0.094574784 0.095917867 0.099524897 0.108671720 0.110293329 0.112101064 0.113469421 0.114219498 0.116476728 0.118303520 0.124835745 0.130309966 0.132588287 0.139065014 0.140132690 0.147080845 0.150198807 0.153873759 0.159959896 0.163470185 0.167458010 0.174562347 0.180837406 0.187290504 0.198196614 0.201855954 0.206855907 0.212194114 0.218786627 0.221597995 0.231355317 0.245784997 0.255067396 0.267700157 0.284642108 0.292723012 0.301972465 0.333480767 0.360207550 0.399971397 0.406314999 0.454680070 0.508773002 0.527213224 0.564224858 0.625093231 0.639447291 0.644300967 0.699038325 0.761123898 0.770977265 0.774569337 0.778450921 0.786378907 0.797506783 0.798045582 0.807731815 0.819195297 0.826972851 0.844756040 0.848682437 0.859984687 0.865668198 0.886081792 0.893118448 0.904593816 0.911611365 0.912971715 0.915932660 0.931748864 0.933274670 0.953100254 0.978220081 1.002412867 1.042495978 1.049926612 1.080039625 1.092371435 1.300730577</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">92</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.82027433" y3="0.21153986" z3="1.61002091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.39776496" y3="0.46442632" z3="0.70437123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.76875789" y3="0.50022852" z3="1.42846346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20456515" y3="0.8427407" z3="2.43047336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.9323464" y3="-1.27620138" z3="1.9352729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.64741363" y3="-1.8634112" z3="1.04393949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.98887872" y3="-1.53107914" z3="2.14414848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.06742934" y3="-1.73703199" z3="3.11065429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.00314263" y3="-1.54336919" z3="2.88541368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.17276576" y3="-2.82813895" z3="3.23579952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.42737429" y3="-1.06971938" z3="4.44502194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.51159124" y3="-1.20574414" z3="4.62653906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.22364508" y3="0.01223517" z3="4.41688765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.6884513" y3="-1.69663897" z3="5.59754524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.82172832" y3="-1.59874886" z3="7.31108507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.28253962" y3="-2.31182826" z3="6.65951184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24228627" y3="-2.21756606" z3="8.12496893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.82606485" y3="-0.59223375" z3="7.88662298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.34944462" y3="0.10403915" z3="8.56882195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.41939915" y3="0.02917447" z3="7.06618191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.31581484" y3="-1.26547704" z3="8.64844615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.91416023" y3="-1.87423286" z3="7.94269442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.11551599" y3="-1.97737793" z3="9.37602115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.23938573" y3="-0.2996127" z3="9.39485563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.98348422" y3="-0.8908489" z3="9.95852289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.65033943" y3="0.25111209" z3="10.15290887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.96984764" y3="0.69890236" z3="8.49874344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.27106031" y3="1.39521554" z3="8.0016633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.68019843" y3="1.30855103" z3="9.08540991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.54119952" y3="0.17813238" z3="7.71047621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.9018219" y3="-2.95333313" z3="5.8123342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.1803065" y3="-3.00177502" z3="6.91380097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.93833982" y3="-0.95604668" z3="6.51231178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.83376972" y3="0.11143808" z3="6.2879764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.23715523" y3="1.77681441" z3="7.7296232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.21205174" y3="1.35584274" z3="6.70761942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.14678526" y3="2.87309755" z3="7.63443714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.23199309" y3="1.55671443" z3="8.16004387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.11499209" y3="1.21600013" z3="8.60223839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.14610044" y3="1.39245102" z3="8.10497146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.07263557" y3="1.78330931" z3="9.5485932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.25472666" y3="-0.26562328" z3="8.95617282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.09907493" y3="-0.38984524" z3="9.66399987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.36410566" y3="-0.63435068" z3="9.49228716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.57965331" y3="-1.22940599" z3="7.83651476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.51283412" y3="-2.47733821" z3="8.07221661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.38524882" y3="-0.87564907" z3="7.1587247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.8203,.2115,1.61;-5.3978,.4644,.7044;-3.7688,.5002,1.4285;-5.2046,.8427,2.4305;-4.9323,-1.2762,1.9353;-4.6474,-1.8634,1.0439;-5.9889,-1.5311,2.1441;-4.0674,-1.737,3.1107;-3.0031,-1.5434,2.8854;-4.1728,-2.8281,3.2358;-4.4274,-1.0697,4.445;-5.5116,-1.2057,4.6265;-4.2236,.0122,4.4169;-3.6885,-1.6966,5.5975;-1.8217,-1.5987,7.3111;-1.2825,-2.3118,6.6595;-2.2423,-2.2176,8.125;-.8261,-.5922,7.8866;-1.3494,.104,8.5688;-.4194,.0292,7.0662;.3158,-1.2655,8.6484;.9142,-1.8742,7.9427;-.1155,-1.9774,9.376;1.2394,-.2996,9.3949;1.9835,-.8908,9.9585;.6503,.2511,10.1529;1.9698,.6989,8.4987;1.2711,1.3952,8.0017;2.6802,1.3086,9.0854;2.5412,.1781,7.7105;-3.9018,-2.9533,5.8123;-4.1803,-3.0018,6.9138;-2.9383,-.956,6.5123;-2.8338,.1114,6.288;-5.2372,1.7768,7.7296;-5.2121,1.3558,6.7076;-5.1468,2.8731,7.6344;-6.232,1.5567,8.16;-4.115,1.216,8.6022;-3.1461,1.3925,8.105;-4.0726,1.7833,9.5486;-4.2547,-.2656,8.9562;-5.0991,-.3898,9.664;-3.3641,-.6344,9.4923;-4.5797,-1.2294,7.8365;-4.5128,-2.4773,8.0722;-5.3852,-.8756,7.1587;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262577248339</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">0.002526122610 0.000594382927 0.030062380815 0.008421224452</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">-0.125376904 -0.001144224 0.000195137 0.000623906 0.000902957 0.001521378 0.001665668 0.002446559 0.002959000 0.004049369 0.004669346 0.005800841 0.006203938 0.007414322 0.008010449 0.008261792 0.009104658 0.009942094 0.013209548 0.013510636 0.015021338 0.019171378 0.020795444 0.022822531 0.025004246 0.027118307 0.028447045 0.030352277 0.030988715 0.032067661 0.037981303 0.039778884 0.041129322 0.041694688 0.045205107 0.047708724 0.048490700 0.050952325 0.052875936 0.053418662 0.054771907 0.057484427 0.057798040 0.062543330 0.063321933 0.064536553 0.067670625 0.070376663 0.072262053 0.075632983 0.077692582 0.079013920 0.082358488 0.083172869 0.086645705 0.087523472 0.094578056 0.096016487 0.099596935 0.108678778 0.110295074 0.112125082 0.113483035 0.114222582 0.116487371 0.118310169 0.124838167 0.130331615 0.132593400 0.139072169 0.140140513 0.147125209 0.150203403 0.153940185 0.159980910 0.163523003 0.167458753 0.174639990 0.180840067 0.187290355 0.198236379 0.201926876 0.206975880 0.212288522 0.218788287 0.221600101 0.231452996 0.245985346 0.255078004 0.267720803 0.284675031 0.292768549 0.302179031 0.333485299 0.360210147 0.400120143 0.406321018 0.454679775 0.508776123 0.527290673 0.564357106 0.625173114 0.639607299 0.644390435 0.699045717 0.761172838 0.770986863 0.774591746 0.778491207 0.786401550 0.797509167 0.798063138 0.807868671 0.819357522 0.826997113 0.845239815 0.848683483 0.860026626 0.865675486 0.886341518 0.893245087 0.904710050 0.911626242 0.912976550 0.915983552 0.931779616 0.933315847 0.953247894 0.978251442 1.002513572 1.042518652 1.049947502 1.080318995 1.092395835 1.301248731</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">93</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.80962839" y3="0.21853757" z3="1.61730112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.38152372" y3="0.47234703" z3="0.70840572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.75786406" y3="0.51338724" z3="1.44610638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20414509" y3="0.84397232" z3="2.43771507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.9164692" y3="-1.27210939" z3="1.93288951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.62081815" y3="-1.85317257" z3="1.0412008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.97348711" y3="-1.532405" z3="2.13003675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.05616383" y3="-1.73603317" z3="3.11130141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.98772908" y3="-1.53773225" z3="2.89453432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.15626409" y3="-2.82819636" z3="3.22788324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.42946372" y3="-1.07657478" z3="4.44666922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.51315812" y3="-1.22423268" z3="4.62451465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.23305817" y3="0.00849624" z3="4.41803207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.69413552" y3="-1.69722593" z3="5.60283125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.82777376" y3="-1.59792384" z3="7.31630348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.29158525" y3="-2.31453236" z3="6.66612962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24878125" y3="-2.21460753" z3="8.13277797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.82854171" y3="-0.59166686" z3="7.88511138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.34836915" y3="0.10947395" z3="8.56414878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42358293" y3="0.02255688" z3="7.06044777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.31335927" y3="-1.26450709" z3="8.64728956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.90635745" y3="-1.88039815" z3="7.94363491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.11916229" y3="-1.97132521" z3="9.38073764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.24274632" y3="-0.29630462" z3="9.38563633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.98544939" y3="-0.88571634" z3="9.95290445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.65580921" y3="0.26211495" z3="10.14099608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.97557746" y3="0.69250079" z3="8.48006452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.27705405" y3="1.38372624" z3="7.97818998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.68874476" y3="1.30605307" z3="9.05534753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.54711299" y3="0.16441603" z3="7.69331778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.90623853" y3="-2.95440863" z3="5.81822831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.18476103" y3="-3.00131412" z3="6.92041503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.94423217" y3="-0.95567896" z3="6.51635318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.84000267" y3="0.11215311" z3="6.29192409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.24727622" y3="1.77576704" z3="7.73488913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.23441376" y3="1.3459522" z3="6.72050812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.15341507" y3="2.86801404" z3="7.62755377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.23729445" y3="1.56706097" z3="8.17444615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.12188697" y3="1.21593347" z3="8.60374388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.15464248" y3="1.39128552" z3="8.1033035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.07639107" y3="1.78463939" z3="9.5488905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.26047948" y3="-0.26487317" z3="8.96087306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.10309826" y3="-0.38801088" z3="9.67041858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.36836471" y3="-0.6321109" z3="9.49543119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.58661251" y3="-1.22974523" z3="7.84317284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.51598249" y3="-2.47988369" z3="8.07698302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.39289846" y3="-0.87836104" z3="7.16575821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.8096,.2185,1.6173;-5.3815,.4723,.7084;-3.7579,.5134,1.4461;-5.2041,.844,2.4377;-4.9165,-1.2721,1.9329;-4.6208,-1.8532,1.0412;-5.9735,-1.5324,2.13;-4.0562,-1.736,3.1113;-2.9877,-1.5377,2.8945;-4.1563,-2.8282,3.2279;-4.4295,-1.0766,4.4467;-5.5132,-1.2242,4.6245;-4.2331,.0085,4.418;-3.6941,-1.6972,5.6028;-1.8278,-1.5979,7.3163;-1.2916,-2.3145,6.6661;-2.2488,-2.2146,8.1328;-.8285,-.5917,7.8851;-1.3484,.1095,8.5641;-.4236,.0226,7.0604;.3134,-1.2645,8.6473;.9064,-1.8804,7.9436;-.1192,-1.9713,9.3807;1.2427,-.2963,9.3856;1.9854,-.8857,9.9529;.6558,.2621,10.141;1.9756,.6925,8.4801;1.2771,1.3837,7.9782;2.6887,1.3061,9.0553;2.5471,.1644,7.6933;-3.9062,-2.9544,5.8182;-4.1848,-3.0013,6.9204;-2.9442,-.9557,6.5164;-2.84,.1122,6.2919;-5.2473,1.7758,7.7349;-5.2344,1.346,6.7205;-5.1534,2.868,7.6276;-6.2373,1.5671,8.1744;-4.1219,1.2159,8.6037;-3.1546,1.3913,8.1033;-4.0764,1.7846,9.5489;-4.2605,-.2649,8.9609;-5.1031,-.388,9.6704;-3.3684,-.6321,9.4954;-4.5866,-1.2297,7.8432;-4.516,-2.4799,8.077;-5.3929,-.8784,7.1658;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262589707549</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">0.002572595515 0.000690348610 0.028236678222 0.008420769738</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">-0.125377737 -0.001315534 0.000197356 0.000633297 0.000924707 0.001556184 0.001755854 0.002449125 0.003111260 0.004067578 0.004797251 0.005897231 0.006327829 0.007430199 0.008032693 0.008410767 0.009127261 0.010006858 0.013284054 0.013521145 0.015023082 0.019179489 0.020795295 0.022848516 0.025026761 0.027146872 0.028544958 0.030379272 0.030994607 0.032068945 0.038029511 0.039833612 0.041135237 0.041708821 0.045206130 0.047741638 0.048510450 0.050978286 0.052886901 0.053443765 0.054781280 0.057483228 0.057849917 0.062543881 0.063478363 0.064639443 0.067679203 0.070380500 0.072263003 0.075638357 0.077697478 0.079014938 0.082367758 0.083182850 0.086701624 0.087525155 0.094581423 0.096149599 0.099651163 0.108693552 0.110299796 0.112182056 0.113520074 0.114223067 0.116503059 0.118323584 0.124837775 0.130345355 0.132593936 0.139075753 0.140143857 0.147194025 0.150262366 0.153988945 0.159989227 0.163611574 0.167460471 0.174742921 0.180840238 0.187290063 0.198241979 0.202139530 0.207262048 0.212310373 0.218809959 0.221604744 0.231649464 0.246047919 0.255122713 0.267747658 0.284674964 0.292826493 0.302646527 0.333511161 0.360213194 0.400501407 0.406342462 0.454698991 0.508781487 0.527446521 0.564456383 0.625320439 0.639870634 0.644499425 0.699095644 0.761224764 0.771002961 0.774632619 0.778760206 0.786408224 0.797641383 0.798087997 0.807893024 0.819400466 0.827046136 0.845444952 0.848819196 0.860132813 0.865677827 0.886663180 0.893320395 0.904924226 0.911641438 0.912977039 0.915995239 0.931779811 0.933458841 0.953289886 0.978255303 1.002598127 1.042529293 1.049947721 1.080621311 1.092461018 1.301759488</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">94</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.79736714" y3="0.22282492" z3="1.61984925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.36343389" y3="0.47581107" z3="0.70706928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.74716359" y3="0.52531324" z3="1.45800623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20235343" y3="0.8428161" z3="2.43889274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.89850209" y3="-1.2700381" z3="1.93158966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.59258147" y3="-1.84753998" z3="1.04036204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.95532495" y3="-1.53785606" z3="2.12073083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.04722907" y3="-1.73132072" z3="3.11593793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.98181304" y3="-1.52282256" z3="2.90822014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.14086118" y3="-2.82474239" z3="3.23076129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.43551624" y3="-1.07906167" z3="4.44997326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.51888927" y3="-1.23394359" z3="4.61773811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.2466713" y3="0.00643525" z3="4.42939695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.69997963" y3="-1.70137292" z3="5.606752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.83306483" y3="-1.59959937" z3="7.31953525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.29850174" y3="-2.31867894" z3="6.67041218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25256131" y3="-2.2128125" z3="8.13901612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.83246684" y3="-0.59156423" z3="7.88337797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.35149666" y3="0.1126402" z3="8.56093425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42676638" y3="0.02031854" z3="7.05590026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.30935125" y3="-1.26188833" z3="8.6473941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.89817146" y3="-1.88582383" z3="7.94731527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.12248133" y3="-1.95965868" z3="9.38815198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.24532924" y3="-0.29230965" z3="9.37420788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.98658847" y3="-0.88138622" z3="9.94417339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.66658946" y3="0.27707766" z3="10.12485718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.98156632" y3="0.68451667" z3="8.45813463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.28566477" y3="1.37537552" z3="7.95135346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.69914705" y3="1.29949703" z3="9.02920907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.54647805" y3="0.14493455" z3="7.67743714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91188947" y3="-2.95806718" z3="5.82377073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.18928023" y3="-3.00487203" z3="6.92512674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.95052443" y3="-0.95862594" z3="6.52029554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.84673428" y3="0.10858755" z3="6.29422009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.25587211" y3="1.77514724" z3="7.74072931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.23486934" y3="1.35271988" z3="6.71803866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.16648868" y3="2.87204346" z3="7.64388371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.24919023" y3="1.55431969" z3="8.17640214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.12893429" y3="1.21700864" z3="8.60898742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.16165695" y3="1.39652032" z3="8.10811072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.08463693" y3="1.78443711" z3="9.55603649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.26429366" y3="-0.26519131" z3="8.96370361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.10639696" y3="-0.39096305" z3="9.67412767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.37128571" y3="-0.63118593" z3="9.49774344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.59023345" y3="-1.23081798" z3="7.84579396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.52216631" y3="-2.47829897" z3="8.08336031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.39689169" y3="-0.87856519" z3="7.16833143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.7974,.2228,1.6198;-5.3634,.4758,.7071;-3.7472,.5253,1.458;-5.2024,.8428,2.4389;-4.8985,-1.27,1.9316;-4.5926,-1.8475,1.0404;-5.9553,-1.5379,2.1207;-4.0472,-1.7313,3.1159;-2.9818,-1.5228,2.9082;-4.1409,-2.8247,3.2308;-4.4355,-1.0791,4.45;-5.5189,-1.2339,4.6177;-4.2467,.0064,4.4294;-3.7,-1.7014,5.6068;-1.8331,-1.5996,7.3195;-1.2985,-2.3187,6.6704;-2.2526,-2.2128,8.139;-.8325,-.5916,7.8834;-1.3515,.1126,8.5609;-.4268,.0203,7.0559;.3094,-1.2619,8.6474;.8982,-1.8858,7.9473;-.1225,-1.9597,9.3882;1.2453,-.2923,9.3742;1.9866,-.8814,9.9442;.6666,.2771,10.1249;1.9816,.6845,8.4581;1.2857,1.3754,7.9514;2.6991,1.2995,9.0292;2.5465,.1449,7.6774;-3.9119,-2.9581,5.8238;-4.1893,-3.0049,6.9251;-2.9505,-.9586,6.5203;-2.8467,.1086,6.2942;-5.2559,1.7751,7.7407;-5.2349,1.3527,6.718;-5.1665,2.872,7.6439;-6.2492,1.5543,8.1764;-4.1289,1.217,8.609;-3.1617,1.3965,8.1081;-4.0846,1.7844,9.556;-4.2643,-.2652,8.9637;-5.1064,-.391,9.6741;-3.3713,-.6312,9.4977;-4.5902,-1.2308,7.8458;-4.5222,-2.4783,8.0834;-5.3969,-.8786,7.1683;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262612258844</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">0.002152678108 0.000612390677 0.027592376820 0.008423387294</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">-0.125379099 -0.001015057 0.000197913 0.000639112 0.000945566 0.001568268 0.001860371 0.002448599 0.003316184 0.004076807 0.004811360 0.005929158 0.006397938 0.007462759 0.008035524 0.008555948 0.009165384 0.010090544 0.013345528 0.013531233 0.015022104 0.019196497 0.020794567 0.022883309 0.025047614 0.027151575 0.028593181 0.030395499 0.030994808 0.032071591 0.038038908 0.039831736 0.041139409 0.041709051 0.045209897 0.047778386 0.048530098 0.050987942 0.052891831 0.053463706 0.054790216 0.057487344 0.057874405 0.062544020 0.063578627 0.064677790 0.067688192 0.070380782 0.072264275 0.075645081 0.077702427 0.079015723 0.082386000 0.083206236 0.086804280 0.087525539 0.094584025 0.096246646 0.099664888 0.108701679 0.110315986 0.112236821 0.113542137 0.114229399 0.116511199 0.118339734 0.124840544 0.130368122 0.132595128 0.139076776 0.140147252 0.147219121 0.150347090 0.154003312 0.159988968 0.163673041 0.167461206 0.174793697 0.180845270 0.187288735 0.198249251 0.202297179 0.207662022 0.212313590 0.218916807 0.221696011 0.231739922 0.246102924 0.255166471 0.267765568 0.284674329 0.292866440 0.303259940 0.333517187 0.360219051 0.401038602 0.406380623 0.454750051 0.508790934 0.527561729 0.564512602 0.625578536 0.640006086 0.644610368 0.699122227 0.761259972 0.771017489 0.774676834 0.779207142 0.786410353 0.797926049 0.798238607 0.807894492 0.819400880 0.827116277 0.845461700 0.848900979 0.860207664 0.865694320 0.886880280 0.893337050 0.905189692 0.911649550 0.912992028 0.916008706 0.931785483 0.933535402 0.953323099 0.978255910 1.002637197 1.042586766 1.049967975 1.080952687 1.092541282 1.302208155</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">95</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.78890161" y3="0.22781545" z3="1.62640827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.34911393" y3="0.48199314" z3="0.71031716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.7382672" y3="0.53708118" z3="1.47433949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20434038" y3="0.8417481" z3="2.44489812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.88175496" y3="-1.26586008" z3="1.92936837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.56532503" y3="-1.83617931" z3="1.03783528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.93811701" y3="-1.54154366" z3="2.10926849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.03487601" y3="-1.72722132" z3="3.11828194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.96696855" y3="-1.51297246" z3="2.91993223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.12277967" y3="-2.82151395" z3="3.22531104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.43706203" y3="-1.08293763" z3="4.45234086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.52080108" y3="-1.24619298" z3="4.61246568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.25526272" y3="0.0044301" z3="4.43639872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.70506875" y3="-1.70341427" z3="5.61130145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.83866685" y3="-1.59954402" z3="7.32451177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.30671992" y3="-2.32248026" z3="6.67794616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25771267" y3="-2.20853051" z3="8.14722458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.83504105" y3="-0.59101948" z3="7.88184621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.35151375" y3="0.1182601" z3="8.55533184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42944413" y3="0.01452871" z3="7.05041336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.30626322" y3="-1.25993892" z3="8.64818959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.89055014" y3="-1.89142523" z3="7.95094498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.12709087" y3="-1.95113681" z3="9.39533407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.24810407" y3="-0.28797666" z3="9.36439588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.98767523" y3="-0.87439912" z3="9.93871249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.67048468" y3="0.28974658" z3="10.11198589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.98676481" y3="0.67653975" z3="8.43823675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.29461779" y3="1.36934418" z3="7.92812974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.71053228" y3="1.29057157" z3="9.00161669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.5464712" y3="0.12833349" z3="7.65820592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91742659" y3="-2.96005342" z3="5.82875663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.19430605" y3="-3.00553626" z3="6.93051399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.95608355" y3="-0.95992941" z3="6.52417745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.85283411" y3="0.10760742" z3="6.29795499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.26578432" y3="1.77399941" z3="7.74618255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.2577815" y3="1.34409618" z3="6.73142002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.17403679" y3="2.86676042" z3="7.63862132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.25321234" y3="1.56342031" z3="8.19132349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.1350026" y3="1.21561516" z3="8.60895386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.17136329" y3="1.39129143" z3="8.1029221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.08442994" y3="1.78492047" z3="9.55291218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.26973703" y3="-0.2650431" z3="8.96751635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.1102166" y3="-0.38944912" z3="9.67933167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.37549426" y3="-0.62982145" z3="9.5002972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.59671385" y3="-1.23192009" z3="7.85137203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.52602725" y3="-2.48115739" z3="8.08764839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.4036692" y3="-0.88156897" z3="7.17395462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.7889,.2278,1.6264;-5.3491,.482,.7103;-3.7383,.5371,1.4743;-5.2043,.8417,2.4449;-4.8818,-1.2659,1.9294;-4.5653,-1.8362,1.0378;-5.9381,-1.5415,2.1093;-4.0349,-1.7272,3.1183;-2.967,-1.513,2.9199;-4.1228,-2.8215,3.2253;-4.4371,-1.0829,4.4523;-5.5208,-1.2462,4.6125;-4.2553,.0044,4.4364;-3.7051,-1.7034,5.6113;-1.8387,-1.5995,7.3245;-1.3067,-2.3225,6.6779;-2.2577,-2.2085,8.1472;-.835,-.591,7.8818;-1.3515,.1183,8.5553;-.4294,.0145,7.0504;.3063,-1.2599,8.6482;.8906,-1.8914,7.9509;-.1271,-1.9511,9.3953;1.2481,-.288,9.3644;1.9877,-.8744,9.9387;.6705,.2897,10.112;1.9868,.6765,8.4382;1.2946,1.3693,7.9281;2.7105,1.2906,9.0016;2.5465,.1283,7.6582;-3.9174,-2.9601,5.8288;-4.1943,-3.0055,6.9305;-2.9561,-.9599,6.5242;-2.8528,.1076,6.298;-5.2658,1.774,7.7462;-5.2578,1.3441,6.7314;-5.174,2.8668,7.6386;-6.2532,1.5634,8.1913;-4.135,1.2156,8.609;-3.1714,1.3913,8.1029;-4.0844,1.7849,9.5529;-4.2697,-.265,8.9675;-5.1102,-.3894,9.6793;-3.3755,-.6298,9.5003;-4.5967,-1.2319,7.8514;-4.526,-2.4812,8.0876;-5.4037,-.8816,7.174;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262633569256</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">0.002119556691 0.000484187387 0.029531674516 0.008423304436</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">-0.125380249 -0.000631782 0.000201498 0.000642063 0.000968312 0.001568382 0.001971876 0.002451730 0.003581723 0.004085178 0.004812220 0.005941135 0.006424738 0.007490531 0.008041883 0.008600775 0.009179203 0.010148566 0.013368965 0.013536627 0.015022853 0.019208486 0.020794466 0.022892526 0.025065125 0.027154955 0.028592867 0.030393832 0.030996072 0.032073226 0.038040473 0.039870301 0.041140463 0.041713435 0.045218078 0.047790694 0.048546665 0.050987823 0.052893276 0.053473752 0.054793998 0.057495053 0.057877423 0.062545922 0.063609465 0.064679046 0.067692257 0.070383342 0.072265688 0.075645847 0.077703182 0.079017534 0.082402548 0.083227987 0.086866268 0.087527256 0.094586948 0.096267771 0.099664800 0.108705611 0.110330311 0.112264418 0.113558518 0.114232521 0.116520222 0.118357391 0.124844178 0.130381603 0.132595037 0.139076927 0.140152182 0.147223283 0.150390497 0.154007759 0.159993473 0.163691490 0.167461388 0.174800536 0.180859309 0.187287735 0.198258548 0.202363918 0.207941002 0.212319398 0.219056729 0.221811350 0.231826652 0.246124390 0.255216099 0.267783891 0.284673815 0.292905645 0.303670129 0.333583375 0.360241166 0.401405620 0.406456275 0.454759585 0.508805836 0.527594159 0.564520126 0.625743694 0.640064131 0.644675248 0.699135314 0.761269564 0.771024146 0.774712787 0.779545383 0.786410757 0.798011459 0.798704372 0.807908815 0.819415624 0.827170911 0.845489298 0.848961782 0.860240769 0.865712394 0.886910945 0.893342930 0.905436916 0.911659153 0.912993310 0.916017385 0.931788939 0.933580308 0.953328100 0.978256544 1.002667651 1.042598549 1.050014376 1.081170717 1.092675185 1.302396088</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">96</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.77626955" y3="0.2322893" z3="1.62975334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.33085514" y3="0.48568355" z3="0.71016979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.72698343" y3="0.54864226" z3="1.48690198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20170969" y3="0.84089096" z3="2.44721662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.86377674" y3="-1.26406789" z3="1.92708941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.53668005" y3="-1.83009971" z3="1.03641577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.92018634" y3="-1.5456047" z3="2.09670992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.02415191" y3="-1.72557351" z3="3.12035734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.95659906" y3="-1.50377513" z3="2.93113978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.10630673" y3="-2.82102474" z3="3.22362548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.44040331" y3="-1.08805977" z3="4.45405313">
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a13" x3="-4.26703112" y3="0.00046718" z3="4.43961382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.84478595" y3="-1.59979912" z3="7.32882295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.31577108" y3="-2.32592284" z3="6.6831605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.26309598" y3="-2.20582947" z3="8.15453936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.83817586" y3="-0.59087557" z3="7.87965074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.43320747" y3="0.01009352" z3="7.04453715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.30331556" y3="-1.25882431" z3="8.64625974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.88263858" y3="-1.8974148" z3="7.95140222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.12953156" y3="-1.94323914" z3="9.39972127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.25135435" y3="-0.28549471" z3="9.35278758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.98994727" y3="-0.87167936" z3="9.92904147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.67971963" y3="0.30067993" z3="10.09758117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.99158839" y3="0.66939931" z3="8.41697969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.29972567" y3="1.35859397" z3="7.90307054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.71831274" y3="1.28641776" z3="8.97208502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.54795237" y3="0.1124453" z3="7.64062999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.92330542" y3="-2.96107703" z3="5.83513296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.20019911" y3="-3.00619753" z3="6.93642343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.96270312" y3="-0.96022396" z3="6.52879942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.85936536" y3="0.10679098" z3="6.30123708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.27530246" y3="1.77388553" z3="7.75371744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.26020916" y3="1.35107346" z3="6.73180196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.18868672" y3="2.8703964" z3="7.65562673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.26519624" y3="1.55193363" z3="8.19551647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.14262964" y3="1.21778365" z3="8.61578452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.17777637" y3="1.39901055" z3="8.11017539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.09468309" y3="1.78528958" z3="9.56290484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.27417102" y3="-0.26435318" z3="8.97186729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.11355962" y3="-0.39102239" z3="9.68515727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.37866835" y3="-0.62819484" z3="9.50316856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.60190285" y3="-1.23120875" z3="7.85573994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.5326942" y3="-2.47903599" z3="8.09408313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.40914628" y3="-0.8802395" z3="7.17854553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.7763,.2323,1.6298;-5.3309,.4857,.7102;-3.727,.5486,1.4869;-5.2017,.8409,2.4472;-4.8638,-1.2641,1.9271;-4.5367,-1.8301,1.0364;-5.9202,-1.5456,2.0967;-4.0242,-1.7256,3.1204;-2.9566,-1.5038,2.9311;-4.1063,-2.821,3.2236;-4.4404,-1.0881,4.4541;-5.5231,-1.2616,4.6089;-4.267,.0005,4.4396;-3.7113,-1.7046,5.6163;-1.8448,-1.5998,7.3288;-1.3158,-2.3259,6.6832;-2.2631,-2.2058,8.1545;-.8382,-.5909,7.8797;-1.3519,.1226,8.5512;-.4332,.0101,7.0445;.3033,-1.2588,8.6463;.8826,-1.8974,7.9514;-.1295,-1.9432,9.3997;1.2514,-.2855,9.3528;1.9899,-.8717,9.929;.6797,.3007,10.0976;1.9916,.6694,8.417;1.2997,1.3586,7.9031;2.7183,1.2864,8.9721;2.548,.1124,7.6406;-3.9233,-2.9611,5.8351;-4.2002,-3.0062,6.9364;-2.9627,-.9602,6.5288;-2.8594,.1068,6.3012;-5.2753,1.7739,7.7537;-5.2602,1.3511,6.7318;-5.1887,2.8704,7.6556;-6.2652,1.5519,8.1955;-4.1426,1.2178,8.6158;-3.1778,1.399,8.1102;-4.0947,1.7853,9.5629;-4.2742,-.2644,8.9719;-5.1136,-.391,9.6852;-3.3787,-.6282,9.5032;-4.6019,-1.2312,7.8557;-4.5327,-2.479,8.0941;-5.4091,-.8802,7.1785;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262649217390</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">0.001987875199 0.000416933063 0.027225232889 0.008424661550</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">-0.125381807 -0.000598030 0.000216078 0.000643238 0.000982656 0.001570763 0.002080377 0.002481735 0.003932383 0.004124363 0.004813699 0.005951654 0.006428421 0.007515368 0.008056889 0.008605686 0.009177031 0.010168308 0.013367588 0.013542088 0.015024756 0.019216347 0.020797099 0.022895195 0.025074574 0.027184230 0.028610677 0.030407008 0.031002966 0.032073660 0.038039677 0.039959010 0.041140483 0.041725939 0.045240523 0.047791028 0.048560516 0.050994546 0.052893871 0.053474531 0.054797318 0.057497872 0.057877927 0.062546116 0.063608028 0.064714599 0.067692984 0.070391686 0.072264887 0.075645784 0.077708900 0.079018071 0.082414455 0.083244018 0.086875565 0.087528488 0.094589317 0.096268087 0.099672674 0.108705837 0.110336264 0.112262812 0.113562442 0.114233026 0.116535778 0.118368452 0.124843185 0.130395409 0.132595013 0.139077113 0.140160210 0.147225488 0.150390613 0.154008858 0.160004257 0.163696384 0.167461881 0.174811561 0.180872305 0.187286681 0.198265419 0.202359246 0.208094147 0.212323781 0.219232929 0.222080046 0.231830130 0.246146712 0.255228189 0.267806410 0.284677847 0.292969955 0.303877380 0.333625398 0.360315693 0.401718301 0.406520202 0.454759759 0.508814526 0.527610842 0.564522819 0.625916612 0.640064062 0.644677187 0.699160345 0.761271650 0.771024858 0.774788285 0.779708451 0.786410948 0.798013216 0.799145469 0.807909206 0.819440762 0.827210875 0.845575790 0.848969317 0.860242488 0.865724398 0.886941738 0.893377860 0.905583152 0.911662251 0.912999989 0.916029113 0.931789430 0.933594190 0.953332805 0.978257043 1.002670707 1.042623443 1.050025942 1.081274289 1.092676989 1.302417788</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">97</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.767604" y3="0.23790093" z3="1.63505786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.31683045" y3="0.49129886" z3="0.7120328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.71951557" y3="0.56208687" z3="1.50165807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20376348" y3="0.84026872" z3="2.45121935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.84682839" y3="-1.25965407" z3="1.92698073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.50945481" y3="-1.82013858" z3="1.03640207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.90203066" y3="-1.550267" z3="2.08904147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.01391861" y3="-1.71810862" z3="3.12590325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.94773228" y3="-1.48713159" z3="2.94551038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.08905715" y3="-2.81448579" z3="3.22495073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.44486679" y3="-1.08922126" z3="4.45799539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.52780562" y3="-1.26850266" z3="4.60121441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.27762331" y3="0.00036176" z3="4.45349627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.71592723" y3="-1.70901303" z3="5.62005586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.8496306" y3="-1.60117649" z3="7.33308452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.32251707" y3="-2.33057832" z3="6.68979357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.26668689" y3="-2.20277254" z3="8.16210051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.84127279" y3="-0.59072508" z3="7.87835775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.35396048" y3="0.12634782" z3="8.54711921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.4357326" y3="0.00619779" z3="7.04010853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29989315" y3="-1.25573421" z3="8.64782888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.87521563" y3="-1.90238915" z3="7.9572668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.13324036" y3="-1.93100355" z3="9.40846015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.25388573" y3="-0.2803577" z3="9.34277885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.99084488" y3="-0.86374775" z3="9.92365953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.68743901" y3="0.31662612" z3="10.08163879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.99794442" y3="0.66054053" z3="8.39651844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.30957135" y3="1.34964753" z3="7.87709545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.72983058" y3="1.27795189" z3="8.94684714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.54829657" y3="0.09247786" z3="7.62556312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.92757608" y3="-2.96545518" z3="5.83936438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.20300625" y3="-3.00997637" z3="6.94064457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.96806433" y3="-0.96368174" z3="6.53272198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.86571772" y3="0.10358792" z3="6.30495307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.28425287" y3="1.77205583" z3="7.75640029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.27930444" y3="1.34218154" z3="6.74126527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.19442685" y3="2.86513546" z3="7.64837155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.26977314" y3="1.55993547" z3="8.20523884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.14913789" y3="1.21575889" z3="8.61479594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.18799082" y3="1.39296187" z3="8.10480276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.09563619" y3="1.78551635" z3="9.55830114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.27986389" y3="-0.26517869" z3="8.97431685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.11881748" y3="-0.39123039" z3="9.68790778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.38380033" y3="-0.62714504" z3="9.50600348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.60671099" y3="-1.23432601" z3="7.85953031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.53579206" y3="-2.48227488" z3="8.09879245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.41453488" y3="-0.88522703" z3="7.18220128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.7676,.2379,1.6351;-5.3168,.4913,.712;-3.7195,.5621,1.5017;-5.2038,.8403,2.4512;-4.8468,-1.2597,1.927;-4.5095,-1.8201,1.0364;-5.902,-1.5503,2.089;-4.0139,-1.7181,3.1259;-2.9477,-1.4871,2.9455;-4.0891,-2.8145,3.225;-4.4449,-1.0892,4.458;-5.5278,-1.2685,4.6012;-4.2776,.0004,4.4535;-3.7159,-1.709,5.6201;-1.8496,-1.6012,7.3331;-1.3225,-2.3306,6.6898;-2.2667,-2.2028,8.1621;-.8413,-.5907,7.8784;-1.354,.1263,8.5471;-.4357,.0062,7.0401;.2999,-1.2557,8.6478;.8752,-1.9024,7.9573;-.1332,-1.931,9.4085;1.2539,-.2804,9.3428;1.9908,-.8637,9.9237;.6874,.3166,10.0816;1.9979,.6605,8.3965;1.3096,1.3496,7.8771;2.7298,1.278,8.9468;2.5483,.0925,7.6256;-3.9276,-2.9655,5.8394;-4.203,-3.01,6.9406;-2.9681,-.9637,6.5327;-2.8657,.1036,6.305;-5.2843,1.7721,7.7564;-5.2793,1.3422,6.7413;-5.1944,2.8651,7.6484;-6.2698,1.5599,8.2052;-4.1491,1.2158,8.6148;-3.188,1.393,8.1048;-4.0956,1.7855,9.5583;-4.2799,-.2652,8.9743;-5.1188,-.3912,9.6879;-3.3838,-.6271,9.506;-4.6067,-1.2343,7.8595;-4.5358,-2.4823,8.0988;-5.4145,-.8852,7.1822;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262658247690</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">0.001784978499 0.000427004065 0.028811458962 0.008420418834</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">-0.125382955 -0.000762226 0.000227079 0.000643373 0.000983196 0.001574103 0.002125449 0.002547669 0.004054013 0.004530790 0.004819405 0.005973276 0.006432678 0.007533408 0.008065557 0.008606983 0.009190670 0.010175614 0.013380660 0.013556219 0.015023584 0.019215316 0.020799711 0.022905723 0.025078799 0.027221641 0.028678751 0.030472005 0.031011294 0.032073520 0.038038476 0.040032603 0.041140358 0.041744851 0.045280928 0.047808182 0.048571208 0.051018697 0.052898708 0.053474918 0.054798462 0.057500479 0.057883942 0.062549338 0.063662329 0.064822741 0.067703716 0.070403514 0.072265265 0.075645598 0.077726654 0.079019010 0.082422832 0.083250592 0.086891364 0.087528110 0.094591759 0.096294047 0.099680251 0.108714284 0.110336992 0.112275163 0.113571258 0.114238898 0.116548248 0.118376093 0.124846506 0.130398053 0.132594605 0.139077894 0.140172623 0.147229238 0.150402621 0.154015972 0.160014444 0.163698442 0.167463784 0.174854481 0.180883195 0.187287656 0.198298303 0.202384606 0.208157852 0.212336983 0.219452003 0.222414284 0.231844845 0.246167366 0.255233769 0.267826049 0.284684919 0.293010829 0.303966005 0.333759244 0.360375976 0.402007063 0.406609710 0.454787624 0.508817011 0.527644042 0.564560721 0.626030116 0.640066537 0.644698321 0.699196759 0.761289426 0.771045096 0.774948741 0.779775445 0.786411646 0.798040640 0.799516090 0.807933982 0.819441841 0.827247751 0.845675828 0.849006385 0.860272171 0.865735824 0.887126279 0.893418705 0.905680544 0.911669436 0.913001150 0.916035644 0.931792465 0.933637970 0.953358111 0.978257627 1.002674442 1.042625969 1.050029704 1.081287169 1.092683071 1.302422973</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">98</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.75692458" y3="0.24214589" z3="1.64147679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.30017997" y3="0.4966495" z3="0.71557043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.70895555" y3="0.57228661" z3="1.51802413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20292357" y3="0.83888614" z3="2.45672739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.82933125" y3="-1.25699581" z3="1.92438622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.48134262" y3="-1.81115484" z3="1.03444866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.88475273" y3="-1.55299721" z3="2.07523053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.00154389" y3="-1.71810773" z3="3.12670232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.93270589" y3="-1.48249551" z3="2.95600855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.07127121" y3="-2.81511204" z3="3.21859575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.44584975" y3="-1.09629311" z3="4.45897255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.5278595" y3="-1.28650537" z3="4.59818532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.28722112" y3="-0.00520133" z3="4.45363023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.72214139" y3="-1.7097329" z3="5.62541534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.85605097" y3="-1.60075532" z3="7.33765678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.33197791" y3="-2.33384291" z3="6.69582893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.27288113" y3="-2.19906597" z3="8.16979086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.84414204" y3="-0.5902077" z3="7.87546878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.35360541" y3="0.13226505" z3="8.54034558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.43960219" y3="-0.00021345" z3="7.03279565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29696294" y3="-1.25451017" z3="8.64590927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.86752297" y3="-1.90787066" z3="7.95746311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.13726063" y3="-1.92477236" z3="9.41199987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.25649541" y3="-0.2774699" z3="9.3316122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.9916333" y3="-0.85984992" z3="9.91595542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.69130335" y3="0.32649378" z3="10.06847993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.00245283" y3="0.65333276" z3="8.37647842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.31698881" y3="1.34300439" z3="7.85348836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.7388908" y3="1.27087076" z3="8.91803568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.54934723" y3="0.07786003" z3="7.60630389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.93453442" y3="-2.96575874" z3="5.84622209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.21012848" y3="-3.00895146" z3="6.94735989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.97455851" y3="-0.96349766" z3="6.53669812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.87207884" y3="0.10320076" z3="6.30739878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.29407899" y3="1.77220578" z3="7.76428811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.28411672" y3="1.34980222" z3="6.74251416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.20998776" y3="2.86887109" z3="7.66608776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.28091307" y3="1.54858823" z3="8.21151193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.15589825" y3="1.21742337" z3="8.61986656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.19461583" y3="1.39838548" z3="8.10832499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.10235395" y3="1.78593448" z3="9.56554229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.28394068" y3="-0.26402906" z3="8.97873993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.12065726" y3="-0.39063439" z3="9.69474265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.38603703" y3="-0.62533242" z3="9.50773868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.61323122" y3="-1.2328752" z3="7.86508425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.54231808" y3="-2.48100634" z3="8.10439776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.42110932" y3="-0.88362957" z3="7.18784696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.7569,.2421,1.6415;-5.3002,.4966,.7156;-3.709,.5723,1.518;-5.2029,.8389,2.4567;-4.8293,-1.257,1.9244;-4.4813,-1.8112,1.0344;-5.8848,-1.553,2.0752;-4.0015,-1.7181,3.1267;-2.9327,-1.4825,2.956;-4.0713,-2.8151,3.2186;-4.4458,-1.0963,4.459;-5.5279,-1.2865,4.5982;-4.2872,-.0052,4.4536;-3.7221,-1.7097,5.6254;-1.8561,-1.6008,7.3377;-1.332,-2.3338,6.6958;-2.2729,-2.1991,8.1698;-.8441,-.5902,7.8755;-1.3536,.1323,8.5403;-.4396,-.0002,7.0328;.297,-1.2545,8.6459;.8675,-1.9079,7.9575;-.1373,-1.9248,9.412;1.2565,-.2775,9.3316;1.9916,-.8598,9.916;.6913,.3265,10.0685;2.0025,.6533,8.3765;1.317,1.343,7.8535;2.7389,1.2709,8.918;2.5493,.0779,7.6063;-3.9345,-2.9658,5.8462;-4.2101,-3.009,6.9474;-2.9746,-.9635,6.5367;-2.8721,.1032,6.3074;-5.2941,1.7722,7.7643;-5.2841,1.3498,6.7425;-5.21,2.8689,7.6661;-6.2809,1.5486,8.2115;-4.1559,1.2174,8.6199;-3.1946,1.3984,8.1083;-4.1024,1.7859,9.5655;-4.2839,-.264,8.9787;-5.1207,-.3906,9.6947;-3.386,-.6253,9.5077;-4.6132,-1.2329,7.8651;-4.5423,-2.481,8.1044;-5.4211,-.8836,7.1878;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262667883694</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">0.001544427905 0.000471311411 0.029164700056 0.008424079461</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">-0.125383649 -0.000689272 0.000232035 0.000645221 0.000991418 0.001575014 0.002122955 0.002606003 0.004058950 0.004743933 0.004959942 0.005983427 0.006459878 0.007542325 0.008068162 0.008627650 0.009231623 0.010177665 0.013427918 0.013580086 0.015025224 0.019218980 0.020799223 0.022921785 0.025095092 0.027234607 0.028733305 0.030566066 0.031015933 0.032074652 0.038037882 0.040059857 0.041140723 0.041761928 0.045326382 0.047833226 0.048577858 0.051046147 0.052906958 0.053476039 0.054798890 0.057501774 0.057891001 0.062549192 0.063760218 0.065004603 0.067722398 0.070412754 0.072270597 0.075645459 0.077738524 0.079019787 0.082425036 0.083255859 0.086976545 0.087528867 0.094594602 0.096351246 0.099684148 0.108738095 0.110341889 0.112314166 0.113596058 0.114241871 0.116571669 0.118377421 0.124858749 0.130398596 0.132595545 0.139079740 0.140185670 0.147234460 0.150438810 0.154034790 0.160017350 0.163708940 0.167463990 0.174906036 0.180884333 0.187291885 0.198349439 0.202487667 0.208171283 0.212338402 0.219605043 0.222831043 0.231841368 0.246187146 0.255234014 0.267860518 0.284704737 0.293075357 0.303981945 0.333783316 0.360417016 0.402304217 0.406662176 0.454806766 0.508817083 0.527744665 0.564624918 0.626151045 0.640070014 0.644780717 0.699253139 0.761321283 0.771091091 0.775183177 0.779796679 0.786411758 0.798120228 0.799718132 0.808017547 0.819442218 0.827287497 0.845710403 0.849127976 0.860313704 0.865746674 0.887337719 0.893503954 0.905693741 0.911669975 0.913001764 0.916042031 0.931795162 0.933749303 0.953381124 0.978259368 1.002700845 1.042635358 1.050088574 1.081299570 1.092793041 1.302481916</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">99</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.74646024" y3="0.24718039" z3="1.64358898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.28458164" y3="0.4998016" z3="0.71383077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.70109005" y3="0.58620733" z3="1.52845556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20282288" y3="0.8375486" z3="2.45743785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.81127712" y3="-1.25369349" z3="1.92358963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.45280933" y3="-1.8030475" z3="1.03438434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.8648791" y3="-1.55885633" z3="2.06676794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.99141121" y3="-1.71082672" z3="3.13170523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.92607097" y3="-1.46467981" z3="2.96968172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.05429942" y3="-2.80907538" z3="3.22164041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.45044647" y3="-1.09706374" z3="4.46222263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.5318785" y3="-1.29431559" z3="4.59134168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.29891868" y3="-0.00537105" z3="4.46503301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.72682097" y3="-1.71245775" z3="5.62924598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.86119464" y3="-1.60191724" z3="7.34267622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.33970944" y3="-2.33834798" z3="6.70305683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.27682058" y3="-2.19564819" z3="8.17803252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.8472699" y3="-0.59049281" z3="7.87542488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.35517558" y3="0.13460799" z3="8.5394138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.4425946" y3="-0.00263198" z3="7.03019012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29415609" y3="-1.25271317" z3="8.64662001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.85982334" y3="-1.91358135" z3="7.96151673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.13805369" y3="-1.91360289" z3="9.42003162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.26008928" y3="-0.27425833" z3="9.32025331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.9949527" y3="-0.85481803" z3="9.90659312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.70358934" y3="0.34031864" z3="10.05194679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.00691799" y3="0.64404445" z3="8.3541429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.32117849" y3="1.32897963" z3="7.82685437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.74628179" y3="1.2651941" z3="8.88887098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.54886322" y3="0.0578322" z3="7.5904695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.93841855" y3="-2.96865983" z3="5.85054681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.21322938" y3="-3.01218109" z3="6.95125115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.98009941" y3="-0.96557334" z3="6.54177116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.87797354" y3="0.10152205" z3="6.31264246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.30299808" y3="1.77010236" z3="7.76754971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.29793509" y3="1.34162415" z3="6.75137284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.21791366" y3="2.8637086" z3="7.66106523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.28729036" y3="1.5528136" z3="8.2179622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.16392898" y3="1.21787304" z3="8.62350054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.20313924" y3="1.40029836" z3="8.11223199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.11180981" y3="1.78698153" z3="9.56871295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.2891082" y3="-0.2642013" z3="8.98217984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.12535983" y3="-0.39338172" z3="9.69887045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.39008036" y3="-0.62342293" z3="9.51077341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.6171075" y3="-1.2346633" z3="7.86839115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.54675238" y3="-2.4815806" z3="8.11013923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.42560688" y3="-0.88623788" z3="7.19137126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.7465,.2472,1.6436;-5.2846,.4998,.7138;-3.7011,.5862,1.5285;-5.2028,.8375,2.4574;-4.8113,-1.2537,1.9236;-4.4528,-1.803,1.0344;-5.8649,-1.5589,2.0668;-3.9914,-1.7108,3.1317;-2.9261,-1.4647,2.9697;-4.0543,-2.8091,3.2216;-4.4504,-1.0971,4.4622;-5.5319,-1.2943,4.5913;-4.2989,-.0054,4.465;-3.7268,-1.7125,5.6292;-1.8612,-1.6019,7.3427;-1.3397,-2.3383,6.7031;-2.2768,-2.1956,8.178;-.8473,-.5905,7.8754;-1.3552,.1346,8.5394;-.4426,-.0026,7.0302;.2942,-1.2527,8.6466;.8598,-1.9136,7.9615;-.1381,-1.9136,9.42;1.2601,-.2743,9.3203;1.995,-.8548,9.9066;.7036,.3403,10.0519;2.0069,.644,8.3541;1.3212,1.329,7.8269;2.7463,1.2652,8.8889;2.5489,.0578,7.5905;-3.9384,-2.9687,5.8505;-4.2132,-3.0122,6.9513;-2.9801,-.9656,6.5418;-2.878,.1015,6.3126;-5.303,1.7701,7.7675;-5.2979,1.3416,6.7514;-5.2179,2.8637,7.6611;-6.2873,1.5528,8.218;-4.1639,1.2179,8.6235;-3.2031,1.4003,8.1122;-4.1118,1.787,9.5687;-4.2891,-.2642,8.9822;-5.1254,-.3934,9.6989;-3.3901,-.6234,9.5108;-4.6171,-1.2347,7.8684;-4.5468,-2.4816,8.1101;-5.4256,-.8862,7.1914;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262679358310</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">0.001495572862 0.000401697920 0.028044840329 0.008426012193</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">-0.125383581 -0.000589543 0.000231347 0.000651098 0.001031649 0.001575290 0.002142955 0.002643493 0.004062832 0.004756358 0.005138784 0.005981913 0.006546544 0.007546411 0.008077496 0.008651773 0.009267716 0.010180493 0.013476919 0.013626799 0.015034894 0.019230333 0.020805351 0.022936453 0.025115003 0.027234190 0.028758216 0.030620652 0.031015247 0.032077004 0.038037256 0.040060638 0.041142900 0.041771057 0.045351307 0.047837758 0.048578205 0.051062531 0.052916650 0.053477895 0.054804752 0.057504903 0.057893885 0.062550261 0.063822870 0.065171397 0.067731417 0.070414670 0.072276939 0.075645966 0.077742093 0.079020646 0.082426202 0.083266483 0.087118672 0.087532302 0.094597510 0.096416337 0.099684508 0.108763878 0.110350538 0.112341732 0.113609266 0.114242227 0.116583159 0.118377642 0.124868146 0.130400454 0.132599055 0.139081644 0.140192635 0.147234579 0.150477823 0.154047051 0.160017854 0.163751861 0.167466208 0.174922003 0.180889307 0.187303352 0.198395070 0.202574305 0.208171449 0.212338985 0.219703766 0.223037095 0.231844231 0.246203626 0.255241374 0.267878827 0.284714515 0.293111024 0.303983526 0.333800031 0.360417291 0.402552266 0.406712837 0.454815627 0.508818370 0.528036722 0.564721710 0.626241763 0.640075050 0.644881595 0.699257833 0.761337390 0.771132185 0.775426633 0.779804221 0.786414196 0.798190059 0.799773226 0.808111325 0.819459282 0.827336194 0.845711961 0.849188148 0.860324010 0.865756519 0.887439743 0.893543328 0.905699633 0.911686385 0.913027605 0.916049123 0.931795280 0.933780744 0.953441707 0.978262687 1.002726870 1.042638918 1.050176066 1.081409488 1.092865546 1.302599392</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">100</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.73670807" y3="0.25294101" z3="1.65285901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.26847564" y3="0.50795654" z3="0.72048403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.69131606" y3="0.59754107" z3="1.5490416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20367292" y3="0.83758968" z3="2.46520984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.7941126" y3="-1.24946384" z3="1.92317138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.42476449" y3="-1.7922795" z3="1.03461199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.84782696" y3="-1.56056419" z3="2.05519409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.97982406" y3="-1.7088944" z3="3.13514417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.91196345" y3="-1.45762625" z3="2.98312083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.03631952" y3="-2.80750824" z3="3.21744904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.45306994" y3="-1.10348747" z3="4.4645816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.53391471" y3="-1.30972091" z3="4.58619981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.30945877" y3="-0.01021618" z3="4.47022147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.73321026" y3="-1.71559073" z3="5.63453736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.86749937" y3="-1.60163851" z3="7.34634522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.34798142" y3="-2.34116005" z3="6.70809291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.28249132" y3="-2.19261778" z3="8.18463705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.85092814" y3="-0.58939309" z3="7.87198694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.35653093" y3="0.14061575" z3="8.53175206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.4470821" y3="-0.00866703" z3="7.02257563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29035103" y3="-1.24976254" z3="8.64540287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.85185007" y3="-1.91775558" z3="7.96373282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.14406295" y3="-1.90473307" z3="9.42431946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.26193911" y3="-0.26983895" z3="9.30990555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.99422576" y3="-0.84847158" z3="9.90161876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.70627189" y3="0.3527575" z3="10.03774034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.01343405" y3="0.63620703" z3="8.33519099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.33271707" y3="1.32262439" z3="7.80152119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.75803177" y3="1.25634381" z3="8.86388532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55136786" y3="0.04116955" z3="7.57457201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.94484088" y3="-2.97139074" z3="5.85748767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.21858455" y3="-3.0127626" z3="6.95820997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.98700712" y3="-0.96704503" z3="6.54500435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.88583193" y3="0.09937294" z3="6.3140272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.31271112" y3="1.76887227" z3="7.77237832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.30520076" y3="1.34712368" z3="6.75072452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.23293718" y3="2.86595625" z3="7.67438904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.29654096" y3="1.54198396" z3="8.22310674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.16956173" y3="1.21689901" z3="8.62298758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.21275707" y3="1.39648918" z3="8.10572185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.11071424" y3="1.78762173" z3="9.5654097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.29304013" y3="-0.26346217" z3="8.98572363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.12666132" y3="-0.39037764" z3="9.70476859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.39220892" y3="-0.62133434" z3="9.51213798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.62380264" y3="-1.23486704" z3="7.87466666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.55131215" y3="-2.48290097" z3="8.11560398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.43274626" y3="-0.88719766" z3="7.19789875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.7367,.2529,1.6529;-5.2685,.508,.7205;-3.6913,.5975,1.549;-5.2037,.8376,2.4652;-4.7941,-1.2495,1.9232;-4.4248,-1.7923,1.0346;-5.8478,-1.5606,2.0552;-3.9798,-1.7089,3.1351;-2.912,-1.4576,2.9831;-4.0363,-2.8075,3.2174;-4.4531,-1.1035,4.4646;-5.5339,-1.3097,4.5862;-4.3095,-.0102,4.4702;-3.7332,-1.7156,5.6345;-1.8675,-1.6016,7.3463;-1.348,-2.3412,6.7081;-2.2825,-2.1926,8.1846;-.8509,-.5894,7.872;-1.3565,.1406,8.5318;-.4471,-.0087,7.0226;.2904,-1.2498,8.6454;.8519,-1.9178,7.9637;-.1441,-1.9047,9.4243;1.2619,-.2698,9.3099;1.9942,-.8485,9.9016;.7063,.3528,10.0377;2.0134,.6362,8.3352;1.3327,1.3226,7.8015;2.758,1.2563,8.8639;2.5514,.0412,7.5746;-3.9448,-2.9714,5.8575;-4.2186,-3.0128,6.9582;-2.987,-.967,6.545;-2.8858,.0994,6.314;-5.3127,1.7689,7.7724;-5.3052,1.3471,6.7507;-5.2329,2.866,7.6744;-6.2965,1.542,8.2231;-4.1696,1.2169,8.623;-3.2128,1.3965,8.1057;-4.1107,1.7876,9.5654;-4.293,-.2635,8.9857;-5.1267,-.3904,9.7048;-3.3922,-.6213,9.5121;-4.6238,-1.2349,7.8747;-4.5513,-2.4829,8.1156;-5.4327,-.8872,7.1979;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262685377149</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">0.002122070219 0.000427946033 0.030474215389 0.008421028612</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">-0.125384167 -0.000561500 0.000236810 0.000657245 0.001081786 0.001575832 0.002174236 0.002663430 0.004104702 0.004757680 0.005216161 0.005986350 0.006713358 0.007550095 0.008085666 0.008681223 0.009290307 0.010186724 0.013512406 0.013713053 0.015051455 0.019260790 0.020849034 0.022942636 0.025133472 0.027253610 0.028761625 0.030631474 0.031018525 0.032078011 0.038037187 0.040065621 0.041147947 0.041773744 0.045355585 0.047838912 0.048579083 0.051064248 0.052927303 0.053480229 0.054814616 0.057511010 0.057894145 0.062549662 0.063859229 0.065290500 0.067732457 0.070416003 0.072281131 0.075645781 0.077743863 0.079022311 0.082433301 0.083287219 0.087205326 0.087536503 0.094601046 0.096452390 0.099686260 0.108787795 0.110356453 0.112358402 0.113625341 0.114253099 0.116600184 0.118378008 0.124872323 0.130405981 0.132611653 0.139083080 0.140195748 0.147234478 0.150495159 0.154057748 0.160017335 0.163868893 0.167481833 0.174922622 0.180928864 0.187310761 0.198418084 0.202657533 0.208172871 0.212342700 0.219730897 0.223134672 0.231849567 0.246224322 0.255263996 0.267903654 0.284725054 0.293153210 0.304009013 0.333837019 0.360419053 0.402763642 0.406739462 0.454817403 0.508830292 0.528550013 0.564778349 0.626388788 0.640080351 0.644932197 0.699263126 0.761340839 0.771149998 0.775596754 0.779811643 0.786414816 0.798226315 0.799772860 0.808145715 0.819466634 0.827374378 0.845713572 0.849223686 0.860325015 0.865763520 0.887457297 0.893580963 0.905773243 0.911751307 0.913039573 0.916054526 0.931796777 0.933793113 0.953448413 0.978270555 1.002770032 1.042643295 1.050229974 1.081605837 1.092979058 1.302735947</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">101</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.72603294" y3="0.25625311" z3="1.65445452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.25252389" y3="0.50968997" z3="0.71829821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.68302723" y3="0.60883732" z3="1.55890585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20264767" y3="0.83440958" z3="2.46527053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.77598237" y3="-1.24706585" z3="1.92097213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.39638245" y3="-1.78446223" z3="1.03347669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.82789307" y3="-1.56625535" z3="2.04444847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.96895644" y3="-1.70387945" z3="3.13823397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.90348896" y3="-1.44394199" z3="2.99506167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.01924279" y3="-2.80329358" z3="3.21810937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.45592875" y3="-1.10579325" z3="4.46651624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.53558745" y3="-1.3204047" z3="4.58053382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.31990359" y3="-0.01204504" z3="4.47675135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.7379623" y3="-1.71694186" z3="5.63832077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.87245011" y3="-1.60246439" z3="7.35136512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.35573389" y3="-2.34540114" z3="6.71534565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.28651705" y3="-2.18873186" z3="8.19286566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.85362086" y3="-0.589514" z3="7.87140498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.3572542" y3="0.14388967" z3="8.52946385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.4498965" y3="-0.01160002" z3="7.01911474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28790137" y3="-1.24844132" z3="8.64523416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84446812" y3="-1.92336498" z3="7.96623779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.14452112" y3="-1.89525162" z3="9.43079276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.26512481" y3="-0.26703608" z3="9.29798918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.99659443" y3="-0.84380299" z3="9.89218388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.71575227" y3="0.36519325" z3="10.02106411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.01711062" y3="0.62676075" z3="8.31308951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.33703888" y3="1.3102945" z3="7.77608359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.7648761" y3="1.24932781" z3="8.83341111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55072111" y3="0.02227023" z3="7.55693759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.95009045" y3="-2.9726633" z3="5.86187915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.22375433" y3="-3.01478223" z3="6.9619487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.99204798" y3="-0.96827458" z3="6.54964703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.89074846" y3="0.09847273" z3="6.31865785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.32214413" y3="1.76862296" z3="7.77910675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.31932281" y3="1.34218996" z3="6.76181406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.2413585" y3="2.86263675" z3="7.67440828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.30435932" y3="1.54652937" z3="8.23268903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.17786119" y3="1.21932417" z3="8.63020281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.21812545" y3="1.40687685" z3="8.11590509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.12503819" y3="1.78738904" z3="9.57743538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.29778424" y3="-0.26359094" z3="8.98872679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13087679" y3="-0.39492224" z3="9.70899143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.39566782" y3="-0.62017083" z3="9.51391597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.62782212" y3="-1.23561485" z3="7.87698695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.55749917" y3="-2.48166427" z3="8.12101674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.43701714" y3="-0.88825577" z3="7.20008257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.726,.2563,1.6545;-5.2525,.5097,.7183;-3.683,.6088,1.5589;-5.2026,.8344,2.4653;-4.776,-1.2471,1.921;-4.3964,-1.7845,1.0335;-5.8279,-1.5663,2.0444;-3.969,-1.7039,3.1382;-2.9035,-1.4439,2.9951;-4.0192,-2.8033,3.2181;-4.4559,-1.1058,4.4665;-5.5356,-1.3204,4.5805;-4.3199,-.012,4.4768;-3.738,-1.7169,5.6383;-1.8725,-1.6025,7.3514;-1.3557,-2.3454,6.7153;-2.2865,-2.1887,8.1929;-.8536,-.5895,7.8714;-1.3573,.1439,8.5295;-.4499,-.0116,7.0191;.2879,-1.2484,8.6452;.8445,-1.9234,7.9662;-.1445,-1.8953,9.4308;1.2651,-.267,9.298;1.9966,-.8438,9.8922;.7158,.3652,10.0211;2.0171,.6268,8.3131;1.337,1.3103,7.7761;2.7649,1.2493,8.8334;2.5507,.0223,7.5569;-3.9501,-2.9727,5.8619;-4.2238,-3.0148,6.9619;-2.992,-.9683,6.5496;-2.8907,.0985,6.3187;-5.3221,1.7686,7.7791;-5.3193,1.3422,6.7618;-5.2414,2.8626,7.6744;-6.3044,1.5465,8.2327;-4.1779,1.2193,8.6302;-3.2181,1.4069,8.1159;-4.125,1.7874,9.5774;-4.2978,-.2636,8.9887;-5.1309,-.3949,9.709;-3.3957,-.6202,9.5139;-4.6278,-1.2356,7.877;-4.5575,-2.4817,8.121;-5.437,-.8883,7.2001;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262690296180</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">0.002606932444 0.000423829616 0.029093857123 0.008419812451</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">-0.125385038 -0.000587702 0.000251590 0.000657714 0.001100318 0.001576023 0.002193138 0.002668187 0.004212943 0.004759769 0.005223498 0.006006190 0.006930102 0.007559628 0.008090459 0.008717214 0.009298968 0.010191364 0.013522874 0.013833081 0.015081683 0.019301101 0.020953391 0.022947568 0.025139036 0.027298546 0.028764155 0.030629463 0.031028909 0.032078030 0.038036777 0.040071714 0.041155642 0.041774531 0.045356540 0.047843694 0.048582982 0.051066073 0.052942133 0.053483720 0.054822499 0.057523684 0.057898146 0.062550607 0.063875365 0.065329715 0.067739251 0.070422345 0.072280431 0.075646828 0.077749954 0.079024887 0.082451249 0.083306182 0.087235670 0.087537458 0.094604018 0.096463805 0.099687395 0.108803229 0.110359313 0.112361765 0.113628746 0.114269894 0.116607065 0.118378245 0.124871873 0.130421791 0.132622238 0.139083304 0.140195278 0.147234865 0.150502916 0.154059364 0.160017628 0.164060889 0.167520910 0.174930450 0.181002816 0.187318769 0.198424481 0.202688895 0.208176649 0.212343724 0.219743522 0.223142107 0.231849520 0.246237031 0.255274035 0.267917638 0.284724134 0.293186213 0.304077680 0.333850866 0.360434146 0.402901407 0.406770867 0.454820762 0.508877595 0.529341283 0.564811854 0.626541382 0.640114000 0.644940454 0.699286469 0.761341607 0.771152012 0.775694694 0.779827942 0.786415658 0.798229320 0.799792639 0.808148260 0.819468304 0.827400859 0.845717944 0.849225668 0.860344880 0.865763634 0.887456914 0.893588225 0.905899868 0.911830793 0.913067794 0.916062755 0.931799493 0.933798347 0.953450946 0.978274115 1.002792989 1.042656506 1.050232386 1.081906654 1.093020192 1.302897970</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">102</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.71604026" y3="0.26286563" z3="1.66151365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.23594939" y3="0.51689672" z3="0.72216058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.67425007" y3="0.62261346" z3="1.57619499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.2035307" y3="0.83528021" z3="2.47059006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.75826325" y3="-1.24236682" z3="1.92132248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.36728859" y3="-1.77389048" z3="1.03508245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.80939518" y3="-1.56876827" z3="2.03450907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.95806526" y3="-1.6995037" z3="3.14299209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.89244376" y3="-1.43238967" z3="3.00979413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.0016914" y3="-2.79978946" z3="3.21706431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.45973832" y3="-1.1102049" z3="4.46953249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.5385659" y3="-1.33404531" z3="4.57574729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.33234154" y3="-0.01520277" z3="4.48402809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.74422262" y3="-1.71941695" z3="5.64361584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.87905669" y3="-1.60157977" z3="7.35605638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.36454373" y3="-2.34767737" z3="6.72190293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.29242496" y3="-2.1847961" z3="8.20032281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.8575793" y3="-0.5883323" z3="7.87027788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.35869664" y3="0.14831314" z3="8.52639895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.45503676" y3="-0.01506668" z3="7.01483902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28468627" y3="-1.24560391" z3="8.6445686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.83626936" y3="-1.92730681" z3="7.96849255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.14776392" y3="-1.88577339" z3="9.43612467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.26834047" y3="-0.26326458" z3="9.28696598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.998837" y3="-0.83851899" z3="9.88402729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.72377822" y3="0.37723972" z3="10.00649641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.02216175" y3="0.61883886" z3="8.29259623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.34360746" y3="1.29929136" z3="7.74988307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.77332323" y3="1.24346449" z3="8.80643299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.5519098" y3="0.00517261" z3="7.54163701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.95483929" y3="-2.9752394" z3="5.86812507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.22753867" y3="-3.01557338" z3="6.96875486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.99933" y3="-0.96897153" z3="6.55405717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.8988564" y3="0.09737616" z3="6.32179671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.32988866" y3="1.76573144" z3="7.78110687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.32420333" y3="1.3433952" z3="6.76004464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.25280457" y3="2.8627251" z3="7.68211848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.3118469" y3="1.53735615" z3="8.2342911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.18348828" y3="1.21661717" z3="8.62922583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.22924287" y3="1.39557212" z3="8.10871341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.12183118" y3="1.7890954" z3="9.56953284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.30358498" y3="-0.26331003" z3="8.99410711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.1351582" y3="-0.39139967" z3="9.71527341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40058994" y3="-0.61873783" z3="9.51855985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63475454" y3="-1.23659516" z3="7.88413952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.5608192" y3="-2.48459544" z3="8.12651135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.44473237" y3="-0.890587" z3="7.20782332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.716,.2629,1.6615;-5.2359,.5169,.7222;-3.6743,.6226,1.5762;-5.2035,.8353,2.4706;-4.7583,-1.2424,1.9213;-4.3673,-1.7739,1.0351;-5.8094,-1.5688,2.0345;-3.9581,-1.6995,3.143;-2.8924,-1.4324,3.0098;-4.0017,-2.7998,3.2171;-4.4597,-1.1102,4.4695;-5.5386,-1.334,4.5757;-4.3323,-.0152,4.484;-3.7442,-1.7194,5.6436;-1.8791,-1.6016,7.3561;-1.3645,-2.3477,6.7219;-2.2924,-2.1848,8.2003;-.8576,-.5883,7.8703;-1.3587,.1483,8.5264;-.455,-.0151,7.0148;.2847,-1.2456,8.6446;.8363,-1.9273,7.9685;-.1478,-1.8858,9.4361;1.2683,-.2633,9.287;1.9988,-.8385,9.884;.7238,.3772,10.0065;2.0222,.6188,8.2926;1.3436,1.2993,7.7499;2.7733,1.2435,8.8064;2.5519,.0052,7.5416;-3.9548,-2.9752,5.8681;-4.2275,-3.0156,6.9688;-2.9993,-.969,6.5541;-2.8989,.0974,6.3218;-5.3299,1.7657,7.7811;-5.3242,1.3434,6.76;-5.2528,2.8627,7.6821;-6.3118,1.5374,8.2343;-4.1835,1.2166,8.6292;-3.2292,1.3956,8.1087;-4.1218,1.7891,9.5695;-4.3036,-.2633,8.9941;-5.1352,-.3914,9.7153;-3.4006,-.6187,9.5186;-4.6348,-1.2366,7.8841;-4.5608,-2.4846,8.1265;-5.4447,-.8906,7.2078;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262692580286</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">0.002787673792 0.000463402164 0.027577883696 0.008417745029</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">-0.125385934 -0.000594796 0.000262148 0.000657793 0.001098959 0.001577207 0.002191085 0.002669104 0.004331497 0.004764196 0.005223020 0.006024623 0.007101532 0.007587645 0.008099314 0.008756045 0.009299238 0.010194283 0.013528843 0.013973997 0.015127298 0.019327290 0.021102636 0.022950917 0.025151879 0.027335492 0.028766086 0.030631090 0.031036292 0.032078890 0.038036010 0.040073660 0.041160274 0.041774675 0.045373492 0.047847096 0.048589861 0.051078161 0.052962405 0.053493089 0.054823167 0.057533951 0.057906934 0.062550680 0.063888268 0.065336860 0.067764330 0.070431464 0.072280596 0.075646963 0.077758429 0.079030010 0.082464191 0.083313069 0.087234010 0.087537337 0.094605863 0.096464704 0.099688475 0.108818691 0.110361413 0.112363538 0.113632885 0.114285952 0.116615401 0.118378545 0.124872789 0.130443680 0.132627380 0.139083224 0.140196540 0.147235690 0.150504844 0.154060317 0.160018321 0.164256387 0.167566554 0.174941324 0.181096915 0.187318478 0.198430655 0.202715337 0.208179067 0.212348312 0.219742443 0.223144477 0.231853164 0.246248686 0.255284035 0.267937019 0.284723315 0.293236201 0.304195117 0.333871463 0.360438495 0.402962245 0.406787614 0.454826012 0.508956652 0.530199703 0.564813776 0.626722770 0.640133571 0.644941682 0.699291074 0.761343771 0.771154603 0.775727845 0.779842631 0.786416354 0.798240788 0.799854794 0.808155027 0.819471464 0.827410947 0.845719125 0.849226462 0.860366200 0.865765157 0.887457329 0.893593927 0.906060303 0.911934860 0.913071138 0.916068318 0.931799684 0.933802207 0.953490760 0.978275498 1.002820138 1.042667009 1.050241898 1.082234750 1.093120873 1.303139010</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">103</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.70549496" y3="0.26712719" z3="1.66828049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.21959624" y3="0.52272939" z3="0.72597849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.66498312" y3="0.63261637" z3="1.59402196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20305479" y3="0.8329574" z3="2.475343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.74078368" y3="-1.23905081" z3="1.92034262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.33971071" y3="-1.76401212" z3="1.03475586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.79085718" y3="-1.57208029" z3="2.02321942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.9472406" y3="-1.69646794" z3="3.14663036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.88196095" y3="-1.42250117" z3="3.02284701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.98432966" y3="-2.79688857" z3="3.2156437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.46279951" y3="-1.11559589" z3="4.47169535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.54045851" y3="-1.34689097" z3="4.56841027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.34257033" y3="-0.01973972" z3="4.49153871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.74924092" y3="-1.7240368" z3="5.64748138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88405507" y3="-1.60289447" z3="7.3595624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.37102046" y3="-2.35167488" z3="6.72684708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2960796" y3="-2.18239709" z3="8.20708975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.86119868" y3="-0.58766965" z3="7.86672483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.36109923" y3="0.15363405" z3="8.51871148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.45884801" y3="-0.02013389" z3="7.00735144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28075105" y3="-1.24242603" z3="8.64361776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.82856349" y3="-1.93134472" z3="7.97154418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15226061" y3="-1.87474171" z3="9.44119813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.26939753" y3="-0.25854117" z3="9.27585689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.99727096" y3="-0.83118678" z3="9.8786878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.72740939" y3="0.39152523" z3="9.98936256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.02786004" y3="0.60974855" z3="8.27254012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.35401705" y3="1.29121283" z3="7.72386892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.78402448" y3="1.23350814" z3="8.77988301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.5531947" y3="-0.01360337" z3="7.52588509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96092089" y3="-2.97916389" z3="5.87381088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.23320754" y3="-3.01931006" z3="6.97322211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.00502539" y3="-0.9723637" z3="6.55716868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.90551226" y3="0.0936943" z3="6.3233287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.33926956" y3="1.7665908" z3="7.78817113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.33948367" y3="1.34171308" z3="6.76985434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.2619829" y3="2.86146773" z3="7.68508078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.31892164" y3="1.54078914" z3="8.24588303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.19002301" y3="1.21883991" z3="8.6333791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.23310895" y3="1.40707122" z3="8.11396348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.1329505" y3="1.78765881" z3="9.58003213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.30675046" y3="-0.26360735" z3="8.99441406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13739865" y3="-0.39446281" z3="9.71730504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40263268" y3="-0.61795488" z3="9.51766094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63869418" y3="-1.23794682" z3="7.88569863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.56757596" y3="-2.48292107" z3="8.13240569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.44887169" y3="-0.89193823" z3="7.20905306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" 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 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.7055,.2671,1.6683;-5.2196,.5227,.726;-3.665,.6326,1.594;-5.2031,.833,2.4753;-4.7408,-1.2391,1.9203;-4.3397,-1.764,1.0348;-5.7909,-1.5721,2.0232;-3.9472,-1.6965,3.1466;-2.882,-1.4225,3.0228;-3.9843,-2.7969,3.2156;-4.4628,-1.1156,4.4717;-5.5405,-1.3469,4.5684;-4.3426,-.0197,4.4915;-3.7492,-1.724,5.6475;-1.8841,-1.6029,7.3596;-1.371,-2.3517,6.7268;-2.2961,-2.1824,8.2071;-.8612,-.5877,7.8667;-1.3611,.1536,8.5187;-.4588,-.0201,7.0074;.2808,-1.2424,8.6436;.8286,-1.9313,7.9715;-.1523,-1.8747,9.4412;1.2694,-.2585,9.2759;1.9973,-.8312,9.8787;.7274,.3915,9.9894;2.0279,.6097,8.2725;1.354,1.2912,7.7239;2.784,1.2335,8.7799;2.5532,-.0136,7.5259;-3.9609,-2.9792,5.8738;-4.2332,-3.0193,6.9732;-3.005,-.9724,6.5572;-2.9055,.0937,6.3233;-5.3393,1.7666,7.7882;-5.3395,1.3417,6.7699;-5.262,2.8615,7.6851;-6.3189,1.5408,8.2459;-4.19,1.2188,8.6334;-3.2331,1.4071,8.114;-4.133,1.7877,9.58;-4.3068,-.2636,8.9944;-5.1374,-.3945,9.7173;-3.4026,-.618,9.5177;-4.6387,-1.2379,7.8857;-4.5676,-2.4829,8.1324;-5.4489,-.8919,7.2091;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262693849487</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">0.002707820141 0.000482266821 0.030463656585 0.008426013689</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">-0.125388075 -0.000586061 0.000266319 0.000659854 0.001111315 0.001578905 0.002211305 0.002678685 0.004394920 0.004771235 0.005234914 0.006037125 0.007159437 0.007630587 0.008137499 0.008789531 0.009298913 0.010193790 0.013532676 0.014100129 0.015191234 0.019337418 0.021254135 0.022954532 0.025197487 0.027350309 0.028771268 0.030633995 0.031036983 0.032082640 0.038035393 0.040079422 0.041159914 0.041775656 0.045413607 0.047848036 0.048599770 0.051102935 0.052990568 0.053508793 0.054824082 0.057540697 0.057915564 0.062554785 0.063899043 0.065340449 0.067806546 0.070438951 0.072288173 0.075648054 0.077760532 0.079035646 0.082468604 0.083317065 0.087247320 0.087538968 0.094608359 0.096469854 0.099695124 0.108833424 0.110362923 0.112364680 0.113640353 0.114287521 0.116630710 0.118379942 0.124879213 0.130484255 0.132627173 0.139084164 0.140198447 0.147238992 0.150507066 0.154060361 0.160019473 0.164380678 0.167601863 0.174952285 0.181162344 0.187317679 0.198447308 0.202718879 0.208180633 0.212348109 0.219744970 0.223144667 0.231859811 0.246273332 0.255285801 0.267949177 0.284728066 0.293266027 0.304349871 0.333904793 0.360442796 0.402973396 0.406812134 0.454825801 0.509050200 0.530992749 0.564815602 0.626814965 0.640172787 0.644961160 0.699295157 0.761345913 0.771165396 0.775733201 0.779860876 0.786419105 0.798268925 0.799919438 0.808176181 0.819480851 0.827414459 0.845719201 0.849229340 0.860368564 0.865776968 0.887457154 0.893607988 0.906178319 0.911982741 0.913073030 0.916078254 0.931800819 0.933811768 0.953521917 0.978276100 1.002828222 1.042748702 1.050307442 1.082648428 1.093186948 1.303499138</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">104</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.69486422" y3="0.27240453" z3="1.67136371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.20216429" y3="0.5266309" z3="0.72510902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.65685743" y3="0.64638655" z3="1.60570934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20276506" y3="0.83186952" z3="2.47661741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.72208012" y3="-1.23493552" z3="1.9194306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.30964264" y3="-1.75428505" z3="1.03581128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.77028442" y3="-1.57597469" z3="2.01290269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.93652048" y3="-1.69111274" z3="3.15060088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.87307469" y3="-1.4090318" z3="3.03678672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.96715811" y3="-2.79249584" z3="3.21612269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.46648599" y3="-1.11840535" z3="4.47383449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.54241017" y3="-1.36078037" z3="4.56525426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.35634266" y3="-0.02199282" z3="4.49573069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.75583407" y3="-1.72328732" z3="5.65242948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.89015852" y3="-1.60178242" z3="7.36438132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.38080409" y3="-2.35434552" z3="6.73424315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.30130591" y3="-2.17725973" z3="8.21474018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.86402214" y3="-0.58724478" z3="7.86671515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.36123816" y3="0.15663791" z3="8.51784309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.46222513" y3="-0.02220389" z3="7.00500137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.27862549" y3="-1.24084381" z3="8.64328806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.8210368" y3="-1.93632883" z3="7.97379384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15249935" y3="-1.86587999" z3="9.44713831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.27319457" y3="-0.25577408" z3="9.26371673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.00094699" y3="-0.82650406" z3="9.86808323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.7376118" y3="0.4029171" z3="9.9732442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.03063298" y3="0.60083406" z3="8.25047702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.35612641" y3="1.27716894" z3="7.69832306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.78915403" y3="1.22806395" z3="8.74941936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55192927" y3="-0.03152223" z3="7.50898996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.9656963" y3="-2.97910751" z3="5.87874706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.23668113" y3="-3.01846643" z3="6.97916729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01137588" y3="-0.97111136" z3="6.56199581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.91175198" y3="0.09531187" z3="6.32835796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.34675663" y3="1.76346925" z3="7.79107951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.34422103" y3="1.33935507" z3="6.771175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.27064075" y3="2.85962144" z3="7.68950982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.32727874" y3="1.53554965" z3="8.2473823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.19730623" y3="1.21711012" z3="8.63706811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.24373857" y3="1.39881886" z3="8.11485873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.13550007" y3="1.78980682" z3="9.57784754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.31359199" y3="-0.26333035" z3="9.00230416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14297017" y3="-0.39330197" z3="9.72604881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40822311" y3="-0.61657632" z3="9.52418385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.64563867" y3="-1.23827741" z3="7.8936559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.57002557" y3="-2.48634221" z3="8.13715686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45660791" y3="-0.89411487" z3="7.2177118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" 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 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6949,.2724,1.6714;-5.2022,.5266,.7251;-3.6569,.6464,1.6057;-5.2028,.8319,2.4766;-4.7221,-1.2349,1.9194;-4.3096,-1.7543,1.0358;-5.7703,-1.576,2.0129;-3.9365,-1.6911,3.1506;-2.8731,-1.409,3.0368;-3.9672,-2.7925,3.2161;-4.4665,-1.1184,4.4738;-5.5424,-1.3608,4.5653;-4.3563,-.022,4.4957;-3.7558,-1.7233,5.6524;-1.8902,-1.6018,7.3644;-1.3808,-2.3543,6.7342;-2.3013,-2.1773,8.2147;-.864,-.5872,7.8667;-1.3612,.1566,8.5178;-.4622,-.0222,7.005;.2786,-1.2408,8.6433;.821,-1.9363,7.9738;-.1525,-1.8659,9.4471;1.2732,-.2558,9.2637;2.0009,-.8265,9.8681;.7376,.4029,9.9732;2.0306,.6008,8.2505;1.3561,1.2772,7.6983;2.7892,1.2281,8.7494;2.5519,-.0315,7.509;-3.9657,-2.9791,5.8787;-4.2367,-3.0185,6.9792;-3.0114,-.9711,6.562;-2.9118,.0953,6.3284;-5.3468,1.7635,7.7911;-5.3442,1.3394,6.7712;-5.2706,2.8596,7.6895;-6.3273,1.5355,8.2474;-4.1973,1.2171,8.6371;-3.2437,1.3988,8.1149;-4.1355,1.7898,9.5778;-4.3136,-.2633,9.0023;-5.143,-.3933,9.726;-3.4082,-.6166,9.5242;-4.6456,-1.2383,7.8937;-4.57,-2.4863,8.1372;-5.4566,-.8941,7.2177;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262693977237</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">0.002665245441 0.000501258374 0.027671035101 0.008427508983</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">-0.125392015 -0.000552207 0.000265582 0.000661624 0.001134170 0.001579016 0.002257015 0.002689193 0.004405853 0.004772296 0.005248507 0.006039147 0.007165825 0.007657514 0.008182650 0.008810798 0.009302704 0.010192952 0.013538813 0.014187472 0.015260884 0.019335658 0.021373823 0.022958435 0.025268141 0.027351492 0.028780590 0.030634238 0.031037430 0.032087327 0.038039467 0.040088735 0.041162189 0.041776369 0.045466538 0.047849955 0.048607740 0.051130287 0.053023829 0.053537670 0.054829128 0.057542493 0.057918855 0.062556859 0.063914055 0.065352419 0.067850705 0.070443106 0.072299054 0.075648341 0.077761058 0.079041506 0.082469204 0.083325886 0.087283122 0.087540467 0.094610501 0.096479720 0.099707854 0.108858309 0.110364966 0.112369717 0.113645480 0.114288112 0.116646942 0.118381814 0.124886853 0.130537393 0.132626559 0.139086002 0.140203780 0.147251792 0.150508876 0.154061161 0.160020677 0.164421697 0.167616399 0.174957733 0.181191261 0.187317849 0.198466527 0.202728358 0.208180539 0.212351147 0.219749054 0.223152199 0.231867013 0.246287704 0.255297303 0.267962144 0.284728129 0.293306667 0.304543488 0.333945105 0.360443116 0.402973822 0.406826960 0.454826007 0.509123473 0.531515566 0.564836599 0.626849173 0.640186035 0.644987365 0.699315630 0.761346978 0.771178028 0.775733157 0.779872635 0.786428407 0.798296553 0.799964815 0.808197526 0.819491648 0.827416422 0.845719444 0.849232117 0.860374115 0.865785061 0.887457395 0.893616007 0.906271980 0.912012967 0.913077503 0.916083220 0.931805115 0.933812353 0.953583478 0.978276996 1.002843476 1.042815249 1.050382241 1.083147492 1.093382443 1.304007109</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">105</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.68507028" y3="0.27885877" z3="1.68125198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.18627936" y3="0.535722" z3="0.73235095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.64817287" y3="0.65860987" z3="1.62770016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20380178" y3="0.83157947" z3="2.48443199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.70489534" y3="-1.23001738" z3="1.92010679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.28197161" y3="-1.74191656" z3="1.03692651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.75210092" y3="-1.57774611" z3="2.00252119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.92532982" y3="-1.68762726" z3="3.15544492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.86163054" y3="-1.39865743" z3="3.05138054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.94908969" y3="-2.78931765" z3="3.21389103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.46962385" y3="-1.12507702" z3="4.47724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.54469354" y3="-1.37424656" z3="4.55717574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.36658379" y3="-0.02729253" z3="4.50683279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.76022567" y3="-1.73060523" z3="5.65708096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.89549586" y3="-1.60351087" z3="7.36907854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.38644354" y3="-2.35813621" z3="6.73999595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.30580384" y3="-2.1761175" z3="8.22233225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.86844047" y3="-0.58656735" z3="7.8641445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.36428606" y3="0.16174417" z3="8.5112026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.4681232" y3="-0.02823204" z3="6.99821066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.27468055" y3="-1.23723351" z3="8.64259932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.81296166" y3="-1.93981142" z3="7.97710103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15704207" y3="-1.85495448" z3="9.45240005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.2748236" y3="-0.2509229" z3="9.25284116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.00083795" y3="-0.8194307" z3="9.86186735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.74248487" y3="0.41627274" z3="9.95751332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.03558924" y3="0.59281412" z3="8.23045202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.36426904" y3="1.26798317" z3="7.67138385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.79804657" y3="1.22092498" z3="8.72277434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55348299" y3="-0.04857279" z3="7.49414728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97158584" y3="-2.98509263" z3="5.88621092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.24280135" y3="-3.02322696" z3="6.98522454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01774608" y3="-0.97611707" z3="6.56589024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.91935846" y3="0.08935462" z3="6.32964632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.35510965" y3="1.76357442" z3="7.79482642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.35739886" y3="1.33844407" z3="6.77622043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.28067253" y3="2.85940227" z3="7.69181833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.33266023" y3="1.53546085" z3="8.2560121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.20221633" y3="1.21797894" z3="8.63619333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.24865048" y3="1.40389231" z3="8.11210187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.14055495" y3="1.78918442" z3="9.58007909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.31661796" y3="-0.26325065" z3="9.00120741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14555653" y3="-0.39332812" z3="9.72584509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.41104395" y3="-0.6151604" z3="9.52365492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.64935228" y3="-1.24033868" z3="7.89490621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.57771421" y3="-2.48405843" z3="8.14476913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46051669" y3="-0.89589745" z3="7.21836575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" 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 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6851,.2789,1.6813;-5.1863,.5357,.7324;-3.6482,.6586,1.6277;-5.2038,.8316,2.4844;-4.7049,-1.23,1.9201;-4.282,-1.7419,1.0369;-5.7521,-1.5777,2.0025;-3.9253,-1.6876,3.1554;-2.8616,-1.3987,3.0514;-3.9491,-2.7893,3.2139;-4.4696,-1.1251,4.4772;-5.5447,-1.3742,4.5572;-4.3666,-.0273,4.5068;-3.7602,-1.7306,5.6571;-1.8955,-1.6035,7.3691;-1.3864,-2.3581,6.74;-2.3058,-2.1761,8.2223;-.8684,-.5866,7.8641;-1.3643,.1617,8.5112;-.4681,-.0282,6.9982;.2747,-1.2372,8.6426;.813,-1.9398,7.9771;-.157,-1.855,9.4524;1.2748,-.2509,9.2528;2.0008,-.8194,9.8619;.7425,.4163,9.9575;2.0356,.5928,8.2305;1.3643,1.268,7.6714;2.798,1.2209,8.7228;2.5535,-.0486,7.4941;-3.9716,-2.9851,5.8862;-4.2428,-3.0232,6.9852;-3.0177,-.9761,6.5659;-2.9194,.0894,6.3296;-5.3551,1.7636,7.7948;-5.3574,1.3384,6.7762;-5.2807,2.8594,7.6918;-6.3327,1.5355,8.256;-4.2022,1.218,8.6362;-3.2487,1.4039,8.1121;-4.1406,1.7892,9.5801;-4.3166,-.2633,9.0012;-5.1456,-.3933,9.7258;-3.411,-.6152,9.5237;-4.6494,-1.2403,7.8949;-4.5777,-2.4841,8.1448;-5.4605,-.8959,7.2184;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262691319586</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">0.003324769100 0.000553954851 0.029165589687 0.008431538681</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">-0.125402113 -0.000540172 0.000266545 0.000662704 0.001142704 0.001600667 0.002303273 0.002689354 0.004405223 0.004774237 0.005257304 0.006038395 0.007167484 0.007674950 0.008200364 0.008815005 0.009309728 0.010195072 0.013542822 0.014221863 0.015309804 0.019340882 0.021449945 0.022960645 0.025322134 0.027352446 0.028797524 0.030632995 0.031043205 0.032088039 0.038054830 0.040092138 0.041176067 0.041788168 0.045530856 0.047851433 0.048618382 0.051153887 0.053060029 0.053574974 0.054833156 0.057543893 0.057918741 0.062563057 0.063925361 0.065362997 0.067885515 0.070445842 0.072310832 0.075648441 0.077762731 0.079044246 0.082475732 0.083339181 0.087302717 0.087540194 0.094612803 0.096487886 0.099720267 0.108888065 0.110366696 0.112379929 0.113657673 0.114289050 0.116678300 0.118383619 0.124896962 0.130607883 0.132626063 0.139088570 0.140209837 0.147260130 0.150511335 0.154062840 0.160020323 0.164420306 0.167620599 0.174962388 0.181194105 0.187320569 0.198492046 0.202730360 0.208181519 0.212362349 0.219778631 0.223168792 0.231905942 0.246304756 0.255320916 0.267978722 0.284728205 0.293341097 0.304745156 0.334048212 0.360443383 0.402980933 0.406852223 0.454827089 0.509167000 0.531794689 0.564862424 0.626849645 0.640205543 0.645011839 0.699323795 0.761348024 0.771185692 0.775734157 0.779881046 0.786434368 0.798318429 0.799979092 0.808203316 0.819492371 0.827419212 0.845721464 0.849252367 0.860410031 0.865785332 0.887457154 0.893638700 0.906321149 0.912013853 0.913077888 0.916091233 0.931807534 0.933812624 0.953595988 0.978278599 1.002848928 1.042936181 1.050462918 1.083807710 1.093564710 1.304673870</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">106</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.67352422" y3="0.28360775" z3="1.68556879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.16750876" y3="0.54046261" z3="0.73309019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.63917363" y3="0.67026045" z3="1.64195258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20234027" y3="0.82978614" z3="2.48621431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.68640481" y3="-1.22614697" z3="1.91962995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.25280602" y3="-1.73265963" z3="1.0386515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.73176735" y3="-1.58068478" z3="1.99232127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.91558669" y3="-1.68344133" z3="3.15960161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.85408448" y3="-1.38703437" z3="3.0657399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.93267891" y3="-2.78539931" z3="3.21525953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.47412865" y3="-1.12872305" z3="4.47859659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.54659259" y3="-1.38919178" z3="4.55345454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.3816241" y3="-0.03103835" z3="4.50882867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.76776188" y3="-1.7299396" z3="5.66122446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.90110814" y3="-1.60234213" z3="7.37093161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.39560609" y3="-2.36031011" z3="6.74405159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.308956" y3="-2.17119045" z3="8.22713498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.87162646" y3="-0.58549343" z3="7.86114242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.36611125" y3="0.16562503" z3="8.50624794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.47044369" y3="-0.02964006" z3="6.99301005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.27108633" y3="-1.23452488" z3="8.64154724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.80519055" y3="-1.94397003" z3="7.97994884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15997952" y3="-1.84391303" z3="9.45742598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.2762274" y3="-0.24698004" z3="9.24081964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.00018283" y3="-0.81245267" z3="9.85490633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.74792162" y3="0.43021893" z3="9.93876718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.04030591" y3="0.58241113" z3="8.20938247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.37240209" y3="1.2566157" z3="7.64546475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.8075289" y3="1.21001899" z3="8.69515768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55271642" y3="-0.06930058" z3="7.47843438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97609966" y3="-2.98584488" z3="5.88993314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.24442372" y3="-3.02364762" z3="6.98998654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.02411296" y3="-0.97497074" z3="6.56876041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.92631282" y3="0.09105316" z3="6.33252213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.36276542" y3="1.76110545" z3="7.79877532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.36361547" y3="1.3346578" z3="6.780193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.28751782" y3="2.85639752" z3="7.69396273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.34167342" y3="1.53385295" z3="8.25864608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.21020123" y3="1.21766536" z3="8.64249373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.25690547" y3="1.40329882" z3="8.11873534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.14894708" y3="1.79049147" z3="9.58437633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.32243728" y3="-0.2632403" z3="9.00891014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14937636" y3="-0.39393993" z3="9.73546713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.41471132" y3="-0.61372371" z3="9.52855083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.65595092" y3="-1.24073829" z3="7.90317075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.57778824" y3="-2.48886463" z3="8.14832946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46839336" y3="-0.8988453" z3="7.2280318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" 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 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6735,.2836,1.6856;-5.1675,.5405,.7331;-3.6392,.6703,1.642;-5.2023,.8298,2.4862;-4.6864,-1.2261,1.9196;-4.2528,-1.7327,1.0387;-5.7318,-1.5807,1.9923;-3.9156,-1.6834,3.1596;-2.8541,-1.387,3.0657;-3.9327,-2.7854,3.2153;-4.4741,-1.1287,4.4786;-5.5466,-1.3892,4.5535;-4.3816,-.031,4.5088;-3.7678,-1.7299,5.6612;-1.9011,-1.6023,7.3709;-1.3956,-2.3603,6.7441;-2.309,-2.1712,8.2271;-.8716,-.5855,7.8611;-1.3661,.1656,8.5062;-.4704,-.0296,6.993;.2711,-1.2345,8.6415;.8052,-1.944,7.9799;-.16,-1.8439,9.4574;1.2762,-.247,9.2408;2.0002,-.8125,9.8549;.7479,.4302,9.9388;2.0403,.5824,8.2094;1.3724,1.2566,7.6455;2.8075,1.21,8.6952;2.5527,-.0693,7.4784;-3.9761,-2.9858,5.8899;-4.2444,-3.0236,6.99;-3.0241,-.975,6.5688;-2.9263,.0911,6.3325;-5.3628,1.7611,7.7988;-5.3636,1.3347,6.7802;-5.2875,2.8564,7.694;-6.3417,1.5339,8.2586;-4.2102,1.2177,8.6425;-3.2569,1.4033,8.1187;-4.1489,1.7905,9.5844;-4.3224,-.2632,9.0089;-5.1494,-.3939,9.7355;-3.4147,-.6137,9.5286;-4.656,-1.2407,7.9032;-4.5778,-2.4889,8.1483;-5.4684,-.8988,7.228;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262686098079</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">0.004054718858 0.000628376743 0.030050281135 0.008428243843</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">-0.125417719 -0.000693641 0.000271521 0.000663633 0.001145223 0.001672877 0.002333064 0.002692653 0.004429446 0.004784989 0.005257912 0.006042363 0.007186010 0.007683359 0.008202413 0.008815253 0.009323546 0.010195384 0.013548143 0.014224123 0.015329823 0.019362194 0.021492645 0.022964692 0.025344658 0.027353446 0.028808389 0.030631704 0.031052300 0.032088570 0.038080208 0.040095915 0.041204685 0.041831977 0.045609150 0.047852279 0.048629589 0.051174020 0.053099258 0.053622066 0.054834538 0.057544772 0.057921886 0.062565432 0.063936410 0.065362231 0.067902107 0.070446700 0.072314267 0.075648000 0.077763537 0.079045626 0.082490228 0.083346537 0.087318183 0.087544551 0.094615314 0.096493751 0.099729256 0.108927466 0.110368663 0.112407963 0.113663525 0.114289193 0.116695640 0.118384175 0.124906097 0.130680254 0.132628483 0.139089259 0.140217299 0.147265144 0.150514031 0.154069986 0.160020227 0.164435095 0.167621307 0.174967089 0.181194013 0.187328571 0.198521137 0.202745952 0.208181856 0.212362245 0.219837908 0.223226632 0.231927647 0.246311879 0.255387342 0.267990925 0.284729797 0.293368769 0.304979350 0.334074942 0.360444960 0.402990327 0.406874809 0.454828234 0.509188269 0.531895507 0.564902011 0.626872949 0.640209237 0.645025236 0.699330699 0.761349577 0.771187697 0.775734787 0.779884454 0.786440932 0.798334465 0.799979986 0.808203104 0.819492377 0.827424365 0.845731193 0.849273504 0.860469467 0.865792077 0.887458125 0.893647371 0.906360106 0.912014486 0.913080543 0.916095324 0.931809852 0.933813968 0.953610596 0.978279439 1.002866412 1.043006591 1.050524889 1.084608655 1.093928919 1.305514079</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">107</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.66445586" y3="0.29059057" z3="1.69362503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.15225661" y3="0.54847297" z3="0.73792123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.6320196" y3="0.68481912" z3="1.6605891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20402112" y3="0.82939829" z3="2.49257141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.66862593" y3="-1.22019424" z3="1.91990914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.22414618" y3="-1.71878578" z3="1.03977348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.71225285" y3="-1.58233885" z3="1.98195785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.90402586" y3="-1.67830288" z3="3.16428003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.84287182" y3="-1.3744108" z3="3.08029284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.91441001" y3="-2.78100675" z3="3.21284959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.47682802" y3="-1.13450926" z3="4.48250134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.54830125" y3="-1.40286083" z3="4.54694854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.39218276" y3="-0.03530109" z3="4.52035083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.77199667" y3="-1.73571019" z3="5.66686523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.90594362" y3="-1.60416541" z3="7.37748282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.40126909" y3="-2.36390964" z3="6.75142889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.31414164" y3="-2.17067603" z3="8.23593375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.87486981" y3="-0.58581862" z3="7.86145171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.36707907" y3="0.16913682" z3="8.50348586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.47602259" y3="-0.03577143" z3="6.98957222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26908455" y3="-1.23234535" z3="8.64177237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.79781652" y3="-1.94862402" z3="7.98335076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16100776" y3="-1.83486453" z3="9.46361731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.28008679" y3="-0.24364088" z3="9.22953878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.00417873" y3="-0.80734912" z3="9.84477256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.75735529" y3="0.44072081" z3="9.92434859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.04222642" y3="0.57489863" z3="8.18868199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.37299604" y3="1.24303109" z3="7.6202433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.81046101" y3="1.20737069" z3="8.6651074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55268135" y3="-0.08421476" z3="7.46292446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.98377612" y3="-2.98926534" z3="5.89919025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.2525381" y3="-3.02583579" z3="6.99805283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.02984452" y3="-0.979086" z3="6.57452021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.93237485" y3="0.08628646" z3="6.33652123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.37110713" y3="1.7592306" z3="7.80034147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.374755" y3="1.33190375" z3="6.78241581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.29923763" y3="2.85541687" z3="7.69519792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.34720922" y3="1.52989326" z3="8.26438692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.21501236" y3="1.21763799" z3="8.63987007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.26424841" y3="1.40143067" z3="8.11201122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.15022782" y3="1.79200694" z3="9.58055482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.32609112" y3="-0.26231512" z3="9.00923252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15315085" y3="-0.39259655" z3="9.7360013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.41856824" y3="-0.61122908" z3="9.53039769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.65914556" y3="-1.24253388" z3="7.90520628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.5866313" y3="-2.48475498" z3="8.15842753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47172442" y3="-0.90049105" z3="7.22887535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" 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 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6645,.2906,1.6936;-5.1523,.5485,.7379;-3.632,.6848,1.6606;-5.204,.8294,2.4926;-4.6686,-1.2202,1.9199;-4.2241,-1.7188,1.0398;-5.7123,-1.5823,1.982;-3.904,-1.6783,3.1643;-2.8429,-1.3744,3.0803;-3.9144,-2.781,3.2128;-4.4768,-1.1345,4.4825;-5.5483,-1.4029,4.5469;-4.3922,-.0353,4.5204;-3.772,-1.7357,5.6669;-1.9059,-1.6042,7.3775;-1.4013,-2.3639,6.7514;-2.3141,-2.1707,8.2359;-.8749,-.5858,7.8615;-1.3671,.1691,8.5035;-.476,-.0358,6.9896;.2691,-1.2323,8.6418;.7978,-1.9486,7.9834;-.161,-1.8349,9.4636;1.2801,-.2436,9.2295;2.0042,-.8073,9.8448;.7574,.4407,9.9243;2.0422,.5749,8.1887;1.373,1.243,7.6202;2.8105,1.2074,8.6651;2.5527,-.0842,7.4629;-3.9838,-2.9893,5.8992;-4.2525,-3.0258,6.9981;-3.0298,-.9791,6.5745;-2.9324,.0863,6.3365;-5.3711,1.7592,7.8003;-5.3748,1.3319,6.7824;-5.2992,2.8554,7.6952;-6.3472,1.5299,8.2644;-4.215,1.2176,8.6399;-3.2642,1.4014,8.112;-4.1502,1.792,9.5806;-4.3261,-.2623,9.0092;-5.1532,-.3926,9.736;-3.4186,-.6112,9.5304;-4.6591,-1.2425,7.9052;-4.5866,-2.4848,8.1584;-5.4717,-.9005,7.2289;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262676404398</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">0.004889920264 0.000741591906 0.027498119531 0.008430025631</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">-0.125439419 -0.000878423 0.000270661 0.000663600 0.001144632 0.001724991 0.002334832 0.002706060 0.004462002 0.004796899 0.005257589 0.006056092 0.007215451 0.007691714 0.008213666 0.008815681 0.009342128 0.010195929 0.013553599 0.014230288 0.015334595 0.019394611 0.021510739 0.022967473 0.025348481 0.027362460 0.028814083 0.030631816 0.031057426 0.032102777 0.038111922 0.040107301 0.041235400 0.041940216 0.045713684 0.047855548 0.048648151 0.051194524 0.053143732 0.053681177 0.054835099 0.057545717 0.057933015 0.062569578 0.063940621 0.065367332 0.067907112 0.070448630 0.072313928 0.075647541 0.077764589 0.079045740 0.082508499 0.083352569 0.087317668 0.087561283 0.094624386 0.096496203 0.099733795 0.108964031 0.110369494 0.112452081 0.113674853 0.114290950 0.116716518 0.118384373 0.124918288 0.130760761 0.132636215 0.139089661 0.140228577 0.147264902 0.150517182 0.154079522 0.160021616 0.164499520 0.167621680 0.174975027 0.181202763 0.187336796 0.198560046 0.202765971 0.208184345 0.212363792 0.219960700 0.223315643 0.231976998 0.246326341 0.255477453 0.268014286 0.284732042 0.293424248 0.305251336 0.334102628 0.360444922 0.403002688 0.406913109 0.454833629 0.509197565 0.531927210 0.564936105 0.626967878 0.640212407 0.645034381 0.699338204 0.761352130 0.771187763 0.775734938 0.779887131 0.786442478 0.798345437 0.799983632 0.808210635 0.819497177 0.827435106 0.845752912 0.849314731 0.860545266 0.865827088 0.887464011 0.893662824 0.906385983 0.912017119 0.913081321 0.916103726 0.931812993 0.933816283 0.953612315 0.978281229 1.002878523 1.043110577 1.050596228 1.085685024 1.094384705 1.306702193</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">108</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.65369564" y3="0.29684561" z3="1.70241974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.13416124" y3="0.55679879" z3="0.74392682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.62348626" y3="0.69673089" z3="1.68114816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20379782" y3="0.82898149" z3="2.49844326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.65120851" y3="-1.21538525" z3="1.92163763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.19665406" y3="-1.70766226" z3="1.04301917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.69300985" y3="-1.58393955" z3="1.97353732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.89401712" y3="-1.6744289" z3="3.16968812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.83477873" y3="-1.36316525" z3="3.09589559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.89713811" y3="-2.77707359" z3="3.21385553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.48108649" y3="-1.13993652" z3="4.48471314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.550125" y3="-1.4181135" z3="4.54162679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.40629985" y3="-0.04087963" z3="4.52548783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.77846445" y3="-1.73918677" z3="5.67076279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.91143414" y3="-1.60479153" z3="7.37968263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.40850514" y3="-2.3677945" z3="6.75660614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.31715906" y3="-2.1670527" z3="8.24114808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.87923271" y3="-0.58543997" z3="7.85859858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37093256" y3="0.17189738" z3="8.49871166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.48012228" y3="-0.03803334" z3="6.98441796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26491965" y3="-1.22939681" z3="8.64099053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.79024529" y3="-1.95201906" z3="7.98662938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16430753" y3="-1.82382281" z3="9.46891289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.28058008" y3="-0.23915468" z3="9.2179113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.00303765" y3="-0.79925842" z3="9.83886434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.7611165" y3="0.4548928" z3="9.90602785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.04690943" y3="0.56489388" z3="8.16773835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.38221379" y3="1.2335931" z3="7.59274518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.82088325" y3="1.19583865" z3="8.63882077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.5515736" y3="-0.10464181" z3="7.44764735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.98645684" y3="-2.99485477" z3="5.90234273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.25306598" y3="-3.02967925" z3="7.00226067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.03549724" y3="-0.98115699" z3="6.57598407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.9381431" y3="0.08360079" z3="6.33571804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.37905435" y3="1.75859615" z3="7.80247927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.38336338" y3="1.33012004" z3="6.78486305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.30673392" y3="2.85390797" z3="7.69518851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.3552281" y3="1.53012394" z3="8.26699443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.22231651" y3="1.21882449" z3="8.64269371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.27067968" y3="1.4063579" z3="8.11541422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.15943264" y3="1.79345049" z3="9.58409006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.33100325" y3="-0.26167673" z3="9.01326857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15602225" y3="-0.39114077" z3="9.74199599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.42156089" y3="-0.60863426" z3="9.53224102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.66572739" y3="-1.24316408" z3="7.9117436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.58610236" y3="-2.49093232" z3="8.16023393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47895883" y3="-0.90370106" z3="7.23622507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" 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 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6537,.2968,1.7024;-5.1342,.5568,.7439;-3.6235,.6967,1.6811;-5.2038,.829,2.4984;-4.6512,-1.2154,1.9216;-4.1967,-1.7077,1.043;-5.693,-1.5839,1.9735;-3.894,-1.6744,3.1697;-2.8348,-1.3632,3.0959;-3.8971,-2.7771,3.2139;-4.4811,-1.1399,4.4847;-5.5501,-1.4181,4.5416;-4.4063,-.0409,4.5255;-3.7785,-1.7392,5.6708;-1.9114,-1.6048,7.3797;-1.4085,-2.3678,6.7566;-2.3172,-2.1671,8.2411;-.8792,-.5854,7.8586;-1.3709,.1719,8.4987;-.4801,-.038,6.9844;.2649,-1.2294,8.641;.7902,-1.952,7.9866;-.1643,-1.8238,9.4689;1.2806,-.2392,9.2179;2.003,-.7993,9.8389;.7611,.4549,9.906;2.0469,.5649,8.1677;1.3822,1.2336,7.5927;2.8209,1.1958,8.6388;2.5516,-.1046,7.4476;-3.9865,-2.9949,5.9023;-4.2531,-3.0297,7.0023;-3.0355,-.9812,6.576;-2.9381,.0836,6.3357;-5.3791,1.7586,7.8025;-5.3834,1.3301,6.7849;-5.3067,2.8539,7.6952;-6.3552,1.5301,8.267;-4.2223,1.2188,8.6427;-3.2707,1.4064,8.1154;-4.1594,1.7935,9.5841;-4.331,-.2617,9.0133;-5.156,-.3911,9.742;-3.4216,-.6086,9.5322;-4.6657,-1.2432,7.9117;-4.5861,-2.4909,8.1602;-5.479,-.9037,7.2362;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262668121335</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">0.005168520962 0.000767230576 0.028558390584 0.008426799342</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">-0.125457631 -0.000958539 0.000270213 0.000663911 0.001144469 0.001724306 0.002335104 0.002708873 0.004478556 0.004800233 0.005259662 0.006071138 0.007229825 0.007696394 0.008239229 0.008818600 0.009359251 0.010195420 0.013562191 0.014268739 0.015335074 0.019430648 0.021513690 0.022974392 0.025363634 0.027381747 0.028815304 0.030635549 0.031058302 0.032140510 0.038124930 0.040140182 0.041253479 0.042098888 0.045832205 0.047860947 0.048671468 0.051214922 0.053191928 0.053744111 0.054835253 0.057546174 0.057946379 0.062568204 0.063942179 0.065374805 0.067907661 0.070449085 0.072313643 0.075647050 0.077765846 0.079045824 0.082522178 0.083355788 0.087318228 0.087578522 0.094633533 0.096498570 0.099735925 0.108996734 0.110370225 0.112516464 0.113680478 0.114301206 0.116720677 0.118386324 0.124927435 0.130833547 0.132654869 0.139089238 0.140241297 0.147264505 0.150524952 0.154092371 0.160023062 0.164591627 0.167623413 0.174981300 0.181208129 0.187352001 0.198614369 0.202824003 0.208188997 0.212364876 0.220094260 0.223485471 0.231992134 0.246347441 0.255575342 0.268022830 0.284734252 0.293446107 0.305579467 0.334112212 0.360445936 0.403004682 0.406940660 0.454851395 0.509201640 0.531935818 0.564974146 0.627070396 0.640218646 0.645037039 0.699345124 0.761353241 0.771188918 0.775734972 0.779891112 0.786443742 0.798350048 0.800003413 0.808225086 0.819499506 0.827455436 0.845784102 0.849320077 0.860604353 0.865895972 0.887471828 0.893666634 0.906421716 0.912017701 0.913082596 0.916108594 0.931823742 0.933822695 0.953616593 0.978283673 1.002919348 1.043166063 1.050664267 1.086722501 1.095176813 1.308131497</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">109</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.64354922" y3="0.30389561" z3="1.70970754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.11770225" y3="0.56500612" z3="0.7480662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.61604431" y3="0.71107665" z3="1.69884425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20370277" y3="0.82801675" z3="2.50376578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.63313426" y3="-1.20898324" z3="1.92170449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.16809567" y3="-1.69414645" z3="1.04475182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.67316064" y3="-1.5840375" z3="1.96299006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.88396985" y3="-1.670058" z3="3.17383513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.82609349" y3="-1.35172759" z3="3.11033317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.88046233" y3="-2.77310172" z3="3.21222975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.48473748" y3="-1.14607262" z3="4.48766536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.55121749" y3="-1.43435319" z3="4.5370558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.4194356" y3="-0.04624803" z3="4.53259935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.78408035" y3="-1.74216378" z3="5.67628939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.9158262" y3="-1.60462729" z3="7.38343858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.41483921" y3="-2.36899444" z3="6.7602111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.32082414" y3="-2.16551847" z3="8.24702476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.8819806" y3="-0.58415912" z3="7.85663342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37197772" y3="0.1770268" z3="8.49311583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.48366689" y3="-0.04199926" z3="6.97923979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26225972" y3="-1.22606077" z3="8.64057374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.78250947" y3="-1.95613027" z3="7.99054331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16717145" y3="-1.81247724" z3="9.47432259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.28361066" y3="-0.23519735" z3="9.20652792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.00408431" y3="-0.79304551" z3="9.83162623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.76814218" y3="0.46740991" z3="9.88881613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.05143895" y3="0.55539119" z3="8.14792921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.38789405" y3="1.21984632" z3="7.5682959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.82785165" y3="1.18846196" z3="8.61044513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55317866" y3="-0.12264617" z3="7.43348089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.99471368" y3="-2.99526083" z3="5.91199439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.25976025" y3="-3.03059356" z3="7.01075323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.0421087" y3="-0.9827184" z3="6.5817879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.94667586" y3="0.08285493" z3="6.34147569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.38723833" y3="1.75452213" z3="7.80358525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.39234368" y3="1.32343815" z3="6.78727158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.31657818" y3="2.8499355" z3="7.6939695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.36257424" y3="1.52584324" z3="8.26993334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.22845818" y3="1.21796944" z3="8.64288581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.27922597" y3="1.40167366" z3="8.11252992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.16266001" y3="1.7954811" z3="9.58124965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.33514481" y3="-0.26111761" z3="9.01639987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15990071" y3="-0.39209896" z3="9.74597296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.42509022" y3="-0.60635159" z3="9.53568312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.6682361" y3="-1.24533137" z3="7.91539326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.59305973" y3="-2.48645653" z3="8.17224748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.48301309" y3="-0.90683533" z3="7.24015626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6435,.3039,1.7097;-5.1177,.565,.7481;-3.616,.7111,1.6988;-5.2037,.828,2.5038;-4.6331,-1.209,1.9217;-4.1681,-1.6941,1.0448;-5.6732,-1.584,1.963;-3.884,-1.6701,3.1738;-2.8261,-1.3517,3.1103;-3.8805,-2.7731,3.2122;-4.4847,-1.1461,4.4877;-5.5512,-1.4344,4.5371;-4.4194,-.0462,4.5326;-3.7841,-1.7422,5.6763;-1.9158,-1.6046,7.3834;-1.4148,-2.369,6.7602;-2.3208,-2.1655,8.247;-.882,-.5842,7.8566;-1.372,.177,8.4931;-.4837,-.042,6.9792;.2623,-1.2261,8.6406;.7825,-1.9561,7.9905;-.1672,-1.8125,9.4743;1.2836,-.2352,9.2065;2.0041,-.793,9.8316;.7681,.4674,9.8888;2.0514,.5554,8.1479;1.3879,1.2198,7.5683;2.8279,1.1885,8.6104;2.5532,-.1226,7.4335;-3.9947,-2.9953,5.912;-4.2598,-3.0306,7.0108;-3.0421,-.9827,6.5818;-2.9467,.0829,6.3415;-5.3872,1.7545,7.8036;-5.3923,1.3234,6.7873;-5.3166,2.8499,7.694;-6.3626,1.5258,8.2699;-4.2285,1.218,8.6429;-3.2792,1.4017,8.1125;-4.1627,1.7955,9.5812;-4.3351,-.2611,9.0164;-5.1599,-.3921,9.746;-3.4251,-.6064,9.5357;-4.6682,-1.2453,7.9154;-4.5931,-2.4865,8.1722;-5.483,-.9068,7.2402;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262658890233</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">0.005200481007 0.000771747905 0.028382978499 0.008429703804</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">-0.125471962 -0.000983505 0.000270110 0.000664251 0.001145557 0.001738874 0.002335362 0.002708982 0.004480650 0.004802724 0.005261626 0.006072972 0.007230992 0.007698051 0.008262882 0.008821906 0.009362849 0.010195141 0.013566248 0.014330097 0.015336508 0.019461549 0.021513689 0.022983460 0.025395188 0.027408613 0.028819076 0.030644654 0.031058065 0.032200924 0.038127472 0.040188467 0.041260222 0.042265472 0.045947455 0.047870977 0.048701260 0.051238724 0.053243258 0.053800403 0.054835816 0.057547474 0.057957204 0.062567579 0.063943277 0.065373891 0.067908652 0.070452271 0.072312853 0.075647539 0.077772879 0.079045900 0.082529309 0.083360552 0.087318654 0.087585051 0.094639905 0.096499820 0.099736420 0.109014854 0.110370843 0.112567403 0.113693929 0.114314215 0.116727736 0.118392350 0.124935532 0.130918978 0.132674056 0.139089311 0.140254467 0.147264501 0.150540022 0.154098027 0.160027263 0.164677045 0.167628182 0.174987665 0.181210846 0.187365349 0.198676460 0.202886584 0.208196609 0.212363636 0.220222146 0.223684611 0.232037190 0.246350336 0.255617641 0.268032735 0.284734233 0.293473528 0.305925459 0.334120894 0.360464422 0.403006407 0.406966666 0.454861518 0.509203833 0.531944348 0.564991917 0.627202873 0.640228008 0.645037515 0.699366628 0.761353484 0.771192634 0.775735509 0.779903282 0.786443685 0.798353770 0.800053055 0.808234485 0.819499475 0.827480789 0.845811034 0.849320057 0.860652109 0.865973629 0.887479649 0.893670599 0.906458664 0.912018668 0.913095214 0.916131435 0.931843743 0.933857012 0.953618573 0.978288540 1.002956923 1.043254356 1.050731683 1.087671785 1.096065540 1.309642728</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">110</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.63389223" y3="0.31032007" z3="1.71942701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.10004085" y3="0.57361447" z3="0.75483457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.60834042" y3="0.7236864" z3="1.72045088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20504905" y3="0.82763735" z3="2.51080219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.61533383" y3="-1.20362679" z3="1.92384471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.1400768" y3="-1.68073519" z3="1.04786485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.65286353" y3="-1.58624355" z3="1.95512969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.87237153" y3="-1.66484641" z3="3.18008907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.81599692" y3="-1.33863698" z3="3.1268331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.86134734" y3="-2.76808257" z3="3.2123399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.48817232" y3="-1.15173924" z3="4.4908058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.553237" y3="-1.44821873" z3="4.53001717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.4319963" y3="-0.05152561" z3="4.54169924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.7896019" y3="-1.74789743" z3="5.68092493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.92132797" y3="-1.60638287" z3="7.38818869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.42142468" y3="-2.37404193" z3="6.76835797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.325082" y3="-2.1626351" z3="8.25467678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.88594575" y3="-0.58497652" z3="7.85596664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37432192" y3="0.17875284" z3="8.49090328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.4888981" y3="-0.04599021" z3="6.97592032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25945527" y3="-1.22432553" z3="8.63987776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.77526347" y3="-1.96009133" z3="7.99276613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16773438" y3="-1.80373229" z3="9.47931885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.28562828" y3="-0.23221222" z3="9.19441666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.00680526" y3="-0.78729668" z3="9.82058416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.77614437" y3="0.47787242" z3="9.87288302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.05213164" y3="0.54697608" z3="8.12669077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.38912086" y3="1.20841457" z3="7.54254616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.83169115" y3="1.18194395" z3="8.58206216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.54912063" y3="-0.13944291" z3="7.4174974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.9984463" y3="-3.00242762" z3="5.91678764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.26265598" y3="-3.03365991" z3="7.01670876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.04685335" y3="-0.98641883" z3="6.58338076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.94995627" y3="0.07693073" z3="6.33877368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.39504187" y3="1.75410319" z3="7.80415073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.40144871" y3="1.32214357" z3="6.78798571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.3263011" y3="2.84974368" z3="7.69344622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.36889902" y3="1.52443563" z3="8.27288786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.23455469" y3="1.21959054" z3="8.64242533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.28489056" y3="1.40684006" z3="8.11159026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.16999164" y3="1.79772374" z3="9.58165584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.33975527" y3="-0.25957581" z3="9.01896008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.16278275" y3="-0.3874368" z3="9.74990846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.42856851" y3="-0.60284421" z3="9.53734268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.67554965" y3="-1.24532146" z3="7.92182477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.59429217" y3="-2.49199225" z3="8.17426758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.4898023" y3="-0.90903505" z3="7.2455356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6339,.3103,1.7194;-5.1,.5736,.7548;-3.6083,.7237,1.7205;-5.205,.8276,2.5108;-4.6153,-1.2036,1.9238;-4.1401,-1.6807,1.0479;-5.6529,-1.5862,1.9551;-3.8724,-1.6648,3.1801;-2.816,-1.3386,3.1268;-3.8613,-2.7681,3.2123;-4.4882,-1.1517,4.4908;-5.5532,-1.4482,4.53;-4.432,-.0515,4.5417;-3.7896,-1.7479,5.6809;-1.9213,-1.6064,7.3882;-1.4214,-2.374,6.7684;-2.3251,-2.1626,8.2547;-.8859,-.585,7.856;-1.3743,.1788,8.4909;-.4889,-.046,6.9759;.2595,-1.2243,8.6399;.7753,-1.9601,7.9928;-.1677,-1.8037,9.4793;1.2856,-.2322,9.1944;2.0068,-.7873,9.8206;.7761,.4779,9.8729;2.0521,.547,8.1267;1.3891,1.2084,7.5425;2.8317,1.1819,8.5821;2.5491,-.1394,7.4175;-3.9984,-3.0024,5.9168;-4.2627,-3.0337,7.0167;-3.0469,-.9864,6.5834;-2.95,.0769,6.3388;-5.395,1.7541,7.8042;-5.4014,1.3221,6.788;-5.3263,2.8497,7.6934;-6.3689,1.5244,8.2729;-4.2346,1.2196,8.6424;-3.2849,1.4068,8.1116;-4.17,1.7977,9.5817;-4.3398,-.2596,9.019;-5.1628,-.3874,9.7499;-3.4286,-.6028,9.5373;-4.6755,-1.2453,7.9218;-4.5943,-2.492,8.1743;-5.4898,-.909,7.2455;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262648323120</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">0.004821224834 0.000759941856 0.027519051584 0.008437516473</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">-0.125485474 -0.000926806 0.000269953 0.000664511 0.001147312 0.001782473 0.002337203 0.002709276 0.004480954 0.004813520 0.005262420 0.006072288 0.007232594 0.007698960 0.008276826 0.008828962 0.009361990 0.010197474 0.013571212 0.014376402 0.015341796 0.019489576 0.021513115 0.022997139 0.025434382 0.027429273 0.028824634 0.030655725 0.031058307 0.032267710 0.038126090 0.040240746 0.041262544 0.042400816 0.046033395 0.047875271 0.048728893 0.051261710 0.053294029 0.053850500 0.054836499 0.057552801 0.057963702 0.062565916 0.063944159 0.065381883 0.067909400 0.070459949 0.072312404 0.075649259 0.077786369 0.079046089 0.082533888 0.083366716 0.087317996 0.087585256 0.094641681 0.096501445 0.099737370 0.109026596 0.110371300 0.112601865 0.113705554 0.114334962 0.116737359 0.118404258 0.124938237 0.130995256 0.132695868 0.139089198 0.140264617 0.147269181 0.150565948 0.154101400 0.160031210 0.164740300 0.167637389 0.174992794 0.181210560 0.187388312 0.198735188 0.202973279 0.208208081 0.212365305 0.220294580 0.223944209 0.232067698 0.246357662 0.255635616 0.268050410 0.284739311 0.293514328 0.306263880 0.334155082 0.360502562 0.403023635 0.406970222 0.454868719 0.509205450 0.531956430 0.565001213 0.627294545 0.640272451 0.645037784 0.699376633 0.761355433 0.771199257 0.775737517 0.779923329 0.786444504 0.798362766 0.800128192 0.808237872 0.819500391 0.827503841 0.845836883 0.849344437 0.860691317 0.866043998 0.887485606 0.893695160 0.906519007 0.912033173 0.913099808 0.916154281 0.931871505 0.933892963 0.953630558 0.978291732 1.003051007 1.043300990 1.050766847 1.088308836 1.097296717 1.310985015</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">111</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.62329431" y3="0.31812733" z3="1.72782358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.08388846" y3="0.58316301" z3="0.76058965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.60115605" y3="0.73779755" z3="1.73948468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20395626" y3="0.82727846" z3="2.5166041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.5983022" y3="-1.19683635" z3="1.92491725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.1133053" y3="-1.6678628" z3="1.05103861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.63421563" y3="-1.5845069" z3="1.94546865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.86346276" y3="-1.66136016" z3="3.18408758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.80918376" y3="-1.32856625" z3="3.14111242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.84568088" y3="-2.76451156" z3="3.21145206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.49195175" y3="-1.15831777" z3="4.49318066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.55338919" y3="-1.46551668" z3="4.52628871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.44570416" y3="-0.05809805" z3="4.54639247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.79513458" y3="-1.75061771" z3="5.68564079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.925782" y3="-1.60648348" z3="7.39136324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.42784119" y3="-2.37611549" z3="6.77223548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.32816237" y3="-2.160456" z3="8.26039307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.88935714" y3="-0.58367095" z3="7.85338963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.3769171" y3="0.18334586" z3="8.48503645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.49260346" y3="-0.0492293" z3="6.97043024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.2561197" y3="-1.22043198" z3="8.63972963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.76824476" y3="-1.96328073" z3="7.99760696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.17127787" y3="-1.79145634" z3="9.48514215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.28708122" y3="-0.22705238" z3="9.18333337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.00553955" y3="-0.77857833" z3="9.81695059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.77923758" y3="0.49279886" z3="9.85387982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.0581204" y3="0.53660129" z3="8.10656523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.39855347" y3="1.19566492" z3="7.51510818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.84146688" y3="1.17199922" z3="8.5545431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55228583" y3="-0.15949554" z3="7.40391673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.0041792" y3="-3.00384081" z3="5.92426759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.26673703" y3="-3.03710087" z3="7.02319197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.05364145" y3="-0.98816528" z3="6.58915303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.95920741" y3="0.07723441" z3="6.34579891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.40282563" y3="1.75090752" z3="7.80513394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.40998281" y3="1.31632408" z3="6.79025419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.33379552" y3="2.84573879" z3="7.6912544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.37670454" y3="1.52245088" z3="8.27458716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.24114705" y3="1.21894906" z3="8.64347976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.29331055" y3="1.40338419" z3="8.11046272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.17440844" y3="1.79936932" z3="9.58007533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.34401946" y3="-0.25948776" z3="9.02164318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.16709772" y3="-0.38996717" z3="9.75337565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.4320601" y3="-0.60082203" z3="9.54015355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.67715493" y3="-1.24827148" z3="7.92436315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.59984716" y3="-2.48886316" z3="8.18481608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.49344801" y3="-0.91283415" z3="7.24963615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6233,.3181,1.7278;-5.0839,.5832,.7606;-3.6012,.7378,1.7395;-5.204,.8273,2.5166;-4.5983,-1.1968,1.9249;-4.1133,-1.6679,1.051;-5.6342,-1.5845,1.9455;-3.8635,-1.6614,3.1841;-2.8092,-1.3286,3.1411;-3.8457,-2.7645,3.2115;-4.492,-1.1583,4.4932;-5.5534,-1.4655,4.5263;-4.4457,-.0581,4.5464;-3.7951,-1.7506,5.6856;-1.9258,-1.6065,7.3914;-1.4278,-2.3761,6.7722;-2.3282,-2.1605,8.2604;-.8894,-.5837,7.8534;-1.3769,.1833,8.485;-.4926,-.0492,6.9704;.2561,-1.2204,8.6397;.7682,-1.9633,7.9976;-.1713,-1.7915,9.4851;1.2871,-.2271,9.1833;2.0055,-.7786,9.817;.7792,.4928,9.8539;2.0581,.5366,8.1066;1.3986,1.1957,7.5151;2.8415,1.172,8.5545;2.5523,-.1595,7.4039;-4.0042,-3.0038,5.9243;-4.2667,-3.0371,7.0232;-3.0536,-.9882,6.5892;-2.9592,.0772,6.3458;-5.4028,1.7509,7.8051;-5.41,1.3163,6.7903;-5.3338,2.8457,7.6913;-6.3767,1.5225,8.2746;-4.2411,1.2189,8.6435;-3.2933,1.4034,8.1105;-4.1744,1.7994,9.5801;-4.344,-.2595,9.0216;-5.1671,-.39,9.7534;-3.4321,-.6008,9.5402;-4.6772,-1.2483,7.9244;-4.5998,-2.4889,8.1848;-5.4934,-.9128,7.2496;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262638689347</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">0.004305016534 0.000683649546 0.028068561254 0.008416749980</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">-0.125499846 -0.000759735 0.000273232 0.000664730 0.001148160 0.001825253 0.002346096 0.002709463 0.004480922 0.004825643 0.005262577 0.006078752 0.007240991 0.007702757 0.008282403 0.008834739 0.009370044 0.010199525 0.013582546 0.014405359 0.015353479 0.019514279 0.021513132 0.023012999 0.025477070 0.027443098 0.028830285 0.030664792 0.031058411 0.032323746 0.038128167 0.040271799 0.041262486 0.042493167 0.046086019 0.047877991 0.048746534 0.051281824 0.053338209 0.053886937 0.054836110 0.057559982 0.057968662 0.062567450 0.063945014 0.065401662 0.067911270 0.070469298 0.072312280 0.075653232 0.077795675 0.079046121 0.082537315 0.083373912 0.087318246 0.087585239 0.094644243 0.096505177 0.099739819 0.109030549 0.110372030 0.112610693 0.113728714 0.114353055 0.116742783 0.118415435 0.124939728 0.131068347 0.132708448 0.139089031 0.140269406 0.147276560 0.150592659 0.154101020 0.160037268 0.164781741 0.167648466 0.175001731 0.181212238 0.187410576 0.198786871 0.203021219 0.208223047 0.212374714 0.220336595 0.224133295 0.232152766 0.246393638 0.255634837 0.268061526 0.284745542 0.293536294 0.306554196 0.334162109 0.360593480 0.403053882 0.406972782 0.454868137 0.509206750 0.531973338 0.565001455 0.627385789 0.640312547 0.645038905 0.699398407 0.761357345 0.771205968 0.775742880 0.779949911 0.786449071 0.798371253 0.800215899 0.808237954 0.819501867 0.827517933 0.845859197 0.849364596 0.860721974 0.866099763 0.887494143 0.893713873 0.906580584 0.912045842 0.913107458 0.916208862 0.931892957 0.933962444 0.953636079 0.978293815 1.003132046 1.043381114 1.050781761 1.088848293 1.098482469 1.312004349</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">112</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.61424186" y3="0.32518572" z3="1.7384403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.06641942" y3="0.59299341" z3="0.76858206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.59397231" y3="0.75129619" z3="1.76175246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20555077" y3="0.82698942" z3="2.52511235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.58026726" y3="-1.19056312" z3="1.92739071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.08523674" y3="-1.65267616" z3="1.05429515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.61347997" y3="-1.58603425" z3="1.93823923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.85194774" y3="-1.65595499" z3="3.19054615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.79934091" y3="-1.315026" z3="3.15770925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.82652729" y3="-2.75945136" z3="3.21106425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.49523444" y3="-1.16492046" z3="4.4969265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.55498069" y3="-1.48074919" z3="4.52008634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.45863583" y3="-0.06411149" z3="4.5563483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.80075495" y3="-1.75673519" z3="5.69126402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.93100959" y3="-1.60784921" z3="7.39587866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.43454137" y3="-2.38052505" z3="6.7794695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.33244771" y3="-2.15779841" z3="8.26771022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.89251948" y3="-0.58428424" z3="7.85199264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37795518" y3="0.18598989" z3="8.48112941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.49713796" y3="-0.0540181" z3="6.96596703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25410058" y3="-1.21859034" z3="8.6383492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.76121138" y3="-1.96710895" z3="7.99914135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.17141517" y3="-1.78282841" z3="9.48894746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.29026212" y3="-0.22466163" z3="9.17102203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.00980058" y3="-0.77374364" z3="9.80393878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.78916516" y3="0.50109982" z3="9.83862539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.05810497" y3="0.52909582" z3="8.08665463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.39756" y3="1.18440795" z3="7.49389149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.84438431" y3="1.16622392" z3="8.52709239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.54663071" y3="-0.17362613" z3="7.38814517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.01057083" y3="-3.00967524" z3="5.93191605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.27148844" y3="-3.03829993" z3="7.03139274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.05836917" y3="-0.99177886" z3="6.59089034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.96282618" y3="0.07051862" z3="6.34212856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.40930639" y3="1.7488304" z3="7.80284145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.416405" y3="1.31190586" z3="6.78896858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.34223823" y3="2.84406586" z3="7.68696744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.38226397" y3="1.52007991" z3="8.27370561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.24705035" y3="1.21992204" z3="8.64207166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.2984948" y3="1.40595974" z3="8.10945335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.18227748" y3="1.8021482" z3="9.57859908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.34915012" y3="-0.25771183" z3="9.0245884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.17059219" y3="-0.38452219" z3="9.75750078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.43643219" y3="-0.59750663" z3="9.54265225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.68496286" y3="-1.24813729" z3="7.93162385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.60197637" y3="-2.49270554" z3="8.1894211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.50068261" y3="-0.91578167" z3="7.25491817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6142,.3252,1.7384;-5.0664,.593,.7686;-3.594,.7513,1.7618;-5.2056,.827,2.5251;-4.5803,-1.1906,1.9274;-4.0852,-1.6527,1.0543;-5.6135,-1.586,1.9382;-3.8519,-1.656,3.1905;-2.7993,-1.315,3.1577;-3.8265,-2.7595,3.2111;-4.4952,-1.1649,4.4969;-5.555,-1.4807,4.5201;-4.4586,-.0641,4.5563;-3.8008,-1.7567,5.6913;-1.931,-1.6078,7.3959;-1.4345,-2.3805,6.7795;-2.3324,-2.1578,8.2677;-.8925,-.5843,7.852;-1.378,.186,8.4811;-.4971,-.054,6.966;.2541,-1.2186,8.6383;.7612,-1.9671,7.9991;-.1714,-1.7828,9.4889;1.2903,-.2247,9.171;2.0098,-.7737,9.8039;.7892,.5011,9.8386;2.0581,.5291,8.0867;1.3976,1.1844,7.4939;2.8444,1.1662,8.5271;2.5466,-.1736,7.3881;-4.0106,-3.0097,5.9319;-4.2715,-3.0383,7.0314;-3.0584,-.9918,6.5909;-2.9628,.0705,6.3421;-5.4093,1.7488,7.8028;-5.4164,1.3119,6.789;-5.3422,2.8441,7.687;-6.3823,1.5201,8.2737;-4.2471,1.2199,8.6421;-3.2985,1.406,8.1095;-4.1823,1.8021,9.5786;-4.3492,-.2577,9.0246;-5.1706,-.3845,9.7575;-3.4364,-.5975,9.5427;-4.685,-1.2481,7.9316;-4.602,-2.4927,8.1894;-5.5007,-.9158,7.2549;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262628545131</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">0.004001145784 0.000583420566 0.028313312519 0.008428272785</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">-0.125513912 -0.000555919 0.000282505 0.000664492 0.001147959 0.001856380 0.002361217 0.002716544 0.004481087 0.004830162 0.005262415 0.006097645 0.007245431 0.007706115 0.008284585 0.008849244 0.009390193 0.010204018 0.013596157 0.014414436 0.015368274 0.019542555 0.021513499 0.023029373 0.025511440 0.027447833 0.028833663 0.030669916 0.031058488 0.032356919 0.038133255 0.040281220 0.041262528 0.042538564 0.046106889 0.047878887 0.048750589 0.051293591 0.053365483 0.053910866 0.054840326 0.057567231 0.057972224 0.062571828 0.063946814 0.065417177 0.067916053 0.070479643 0.072313355 0.075657745 0.077801107 0.079046081 0.082542741 0.083379116 0.087317764 0.087586785 0.094653321 0.096507093 0.099741708 0.109032332 0.110372452 0.112612453 0.113738140 0.114374647 0.116750777 0.118427537 0.124939080 0.131109669 0.132716691 0.139088997 0.140272371 0.147291592 0.150611617 0.154101382 0.160040954 0.164803516 0.167659719 0.175014148 0.181216256 0.187439769 0.198832376 0.203060895 0.208241655 0.212386361 0.220340013 0.224282691 0.232197324 0.246437042 0.255633427 0.268091408 0.284745806 0.293596467 0.306768883 0.334188631 0.360682902 0.403091268 0.406995818 0.454868906 0.509207725 0.531982411 0.565002095 0.627416873 0.640400494 0.645041415 0.699402571 0.761358019 0.771212869 0.775750167 0.779971734 0.786454384 0.798375094 0.800285110 0.808238124 0.819505367 0.827525433 0.845889989 0.849393985 0.860734970 0.866136112 0.887507269 0.893775274 0.906647884 0.912087846 0.913107594 0.916244588 0.931904897 0.934007619 0.953677413 0.978294132 1.003265567 1.043408076 1.050782239 1.089103599 1.099592387 1.312568598</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">113</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.62411106" y3="0.31797301" z3="1.72875572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.08385545" y3="0.58349997" z3="0.76168728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.60147259" y3="0.73754375" z3="1.74053849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.204859" y3="0.8273885" z3="2.51779715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.59834596" y3="-1.19686408" z3="1.92555917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.11355005" y3="-1.666945" z3="1.05120134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.6338785" y3="-1.58526983" z3="1.94669404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.86286306" y3="-1.66080057" z3="3.18487566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.80851328" y3="-1.32760723" z3="3.14165143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.8448668" y3="-2.76407679" z3="3.21157713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.49168049" y3="-1.15845159" z3="4.49367759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.55367235" y3="-1.46488101" z3="4.52575708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.44529916" y3="-0.05807098" z3="4.54806883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.79503765" y3="-1.75179692" z3="5.68598452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.92588728" y3="-1.60689184" z3="7.39172487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.42779821" y3="-2.37683746" z3="6.77320372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.32846837" y3="-2.1603644" z3="8.26080212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.88910839" y3="-0.58432558" z3="7.85371311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.376221" y3="0.18268971" z3="8.48554887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.4927231" y3="-0.04979718" z3="6.97071109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.25674409" y3="-1.2211443" z3="8.63924051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.76850038" y3="-1.96333376" z3="7.99637948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16997933" y3="-1.79288062" z3="9.48419108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.28772709" y3="-0.22809966" z3="9.18311287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.00755978" y3="-0.78000747" z3="9.81377358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.78151161" y3="0.49006079" z3="9.85547745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.05590181" y3="0.53785407" z3="8.10721023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.39462672" y3="1.19643557" z3="7.51825987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.83890724" y3="1.17357991" z3="8.55523595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.54907941" y3="-0.15678154" z3="7.40351494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.00456186" y3="-3.0051591" z3="5.92457768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.26703637" y3="-3.03619805" z3="7.02393272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.05281945" y3="-0.98880209" z3="6.58777695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.95725105" y3="0.07481603" z3="6.34211112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.40194165" y3="1.7510816" z3="7.80334976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.408528" y3="1.31633908" z3="6.78851952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.33354964" y3="2.84629872" z3="7.6896632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.37567388" y3="1.52232123" z3="8.27274477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.24077397" y3="1.21940968" z3="8.64242551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.29197129" y3="1.40503663" z3="8.11052875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.17563929" y3="1.7998439" z3="9.57974206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.34431934" y3="-0.25889542" z3="9.02165621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.16692198" y3="-0.38721853" z3="9.75343337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.43246322" y3="-0.60043287" z3="9.54010772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.67913571" y3="-1.24726276" z3="7.92589142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.59871153" y3="-2.49095777" z3="8.183084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.49455286" y3="-0.91268043" z3="7.24988194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6241,.318,1.7288;-5.0839,.5835,.7617;-3.6015,.7375,1.7405;-5.2049,.8274,2.5178;-4.5983,-1.1969,1.9256;-4.1136,-1.6669,1.0512;-5.6339,-1.5853,1.9467;-3.8629,-1.6608,3.1849;-2.8085,-1.3276,3.1417;-3.8449,-2.7641,3.2116;-4.4917,-1.1585,4.4937;-5.5537,-1.4649,4.5258;-4.4453,-.0581,4.5481;-3.795,-1.7518,5.686;-1.9259,-1.6069,7.3917;-1.4278,-2.3768,6.7732;-2.3285,-2.1604,8.2608;-.8891,-.5843,7.8537;-1.3762,.1827,8.4855;-.4927,-.0498,6.9707;.2567,-1.2211,8.6392;.7685,-1.9633,7.9964;-.17,-1.7929,9.4842;1.2877,-.2281,9.1831;2.0076,-.78,9.8138;.7815,.4901,9.8555;2.0559,.5379,8.1072;1.3946,1.1964,7.5183;2.8389,1.1736,8.5552;2.5491,-.1568,7.4035;-4.0046,-3.0052,5.9246;-4.267,-3.0362,7.0239;-3.0528,-.9888,6.5878;-2.9573,.0748,6.3421;-5.4019,1.7511,7.8033;-5.4085,1.3163,6.7885;-5.3335,2.8463,7.6897;-6.3757,1.5223,8.2727;-4.2408,1.2194,8.6424;-3.292,1.405,8.1105;-4.1756,1.7998,9.5797;-4.3443,-.2589,9.0217;-5.1669,-.3872,9.7534;-3.4325,-.6004,9.5401;-4.6791,-1.2473,7.9259;-4.5987,-2.491,8.1831;-5.4946,-.9127,7.2499;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262650543905</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">0.001316767892 0.000178328648 0.032474117923 0.008408167798</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">-0.125731521 -0.004770790 0.000045662 0.000638898 0.000999502 0.001179379 0.002299883 0.002718697 0.004467194 0.004670386 0.005262524 0.006008084 0.007142414 0.007655560 0.008246484 0.008897179 0.009343957 0.010200217 0.013568971 0.014266310 0.015355966 0.019647754 0.021515480 0.023070315 0.025451835 0.027395657 0.028829127 0.030660352 0.031059669 0.032372421 0.038169024 0.040245246 0.041262134 0.042610037 0.046121589 0.047863883 0.048714345 0.051324054 0.053449304 0.054031724 0.054901298 0.057585692 0.057993819 0.062666529 0.063947160 0.065533625 0.067959615 0.070534615 0.072332378 0.075708488 0.077825156 0.079045926 0.082583304 0.083376038 0.087305937 0.087601092 0.094709308 0.096491250 0.099745250 0.109036054 0.110370714 0.112606385 0.113741108 0.114534923 0.116751153 0.118532660 0.124941852 0.131367122 0.132767075 0.139089096 0.140290227 0.147398282 0.150785760 0.154115308 0.160051741 0.164917545 0.167757823 0.175140341 0.181242440 0.187625445 0.199203057 0.203276099 0.208410684 0.212497163 0.220364963 0.225119394 0.232633292 0.247013570 0.255634494 0.268231044 0.284736426 0.293760667 0.308545766 0.334256297 0.361449883 0.403331668 0.407204962 0.454882871 0.509220724 0.532037430 0.565003174 0.627612288 0.641003078 0.645060138 0.699400229 0.761357681 0.771254158 0.775807577 0.780127581 0.786509901 0.798368945 0.800722977 0.808238956 0.819525370 0.827574800 0.846109427 0.849542196 0.860785164 0.866312997 0.887602107 0.894200474 0.907051586 0.912388574 0.913140004 0.916512333 0.931956032 0.934417545 0.953996222 0.978292939 1.004135137 1.043535703 1.050784645 1.089976369 1.107905912 1.315973046</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">114</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.62806919" y3="0.32268164" z3="1.74037183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.08883869" y3="0.58999776" z3="0.77433762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.60588863" y3="0.74450867" z3="1.7515946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20867388" y3="0.82829342" z3="2.532595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.59870262" y3="-1.1935219" z3="1.93089039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.1146852" y3="-1.65908508" z3="1.05346363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.63313834" y3="-1.58531954" z3="1.95398287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.85921408" y3="-1.65937589" z3="3.1865063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.80515425" y3="-1.32337195" z3="3.14240668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.83837423" y3="-2.76303856" z3="3.20982474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.48907217" y3="-1.16087543" z3="4.49722102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.55164359" y3="-1.46756079" z3="4.52811027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.44356424" y3="-0.0600015" z3="4.55589901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.79362335" y3="-1.75731738" z3="5.68789418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.92491449" y3="-1.6135462" z3="7.39676139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.42684581" y3="-2.38630802" z3="6.78186197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.3311047" y3="-2.16334914" z3="8.26650272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.88752352" y3="-0.59140733" z3="7.85800369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37297296" y3="0.17504946" z3="8.49157215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.49359434" y3="-0.05655124" z3="6.9744221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26122363" y3="-1.22841426" z3="8.63895988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.77290054" y3="-1.96626411" z3="7.99119991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16131387" y3="-1.80500142" z3="9.4826005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.29156295" y3="-0.23505007" z3="9.18288587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.02389717" y3="-0.78930315" z3="9.79652909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.79023726" y3="0.47167092" z3="9.8702685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.0377594" y3="0.54809407" z3="8.10604436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.3621526" y3="1.20696753" z3="7.53459355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.82194042" y3="1.18563467" z3="8.5489009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.52497324" y3="-0.13571696" z3="7.38843782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.00658638" y3="-3.00912236" z3="5.92821825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.27200431" y3="-3.03720462" z3="7.03042056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.04873102" y3="-0.99493725" z3="6.58930095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.94838129" y3="0.06902654" z3="6.34019615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.39374998" y3="1.75202425" z3="7.78540301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.39082221" y3="1.3154164" z3="6.77115571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.32662947" y3="2.84720181" z3="7.67032691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.37073072" y3="1.52161451" z3="8.24673884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.2391162" y3="1.22367915" z3="8.63533589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.28672685" y3="1.40836594" z3="8.11082083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.18241962" y3="1.80699194" z3="9.57095011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.34491848" y3="-0.25448259" z3="9.01771495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.17029992" y3="-0.37974657" z3="9.74806033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.43531955" y3="-0.59538917" z3="9.54054568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.67664146" y3="-1.24739326" z3="7.92237481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.60174877" y3="-2.48650669" z3="8.18661722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.49239287" y3="-0.91271896" z3="7.24652911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6281,.3227,1.7404;-5.0888,.59,.7743;-3.6059,.7445,1.7516;-5.2087,.8283,2.5326;-4.5987,-1.1935,1.9309;-4.1147,-1.6591,1.0535;-5.6331,-1.5853,1.954;-3.8592,-1.6594,3.1865;-2.8052,-1.3234,3.1424;-3.8384,-2.763,3.2098;-4.4891,-1.1609,4.4972;-5.5516,-1.4676,4.5281;-4.4436,-.06,4.5559;-3.7936,-1.7573,5.6879;-1.9249,-1.6135,7.3968;-1.4268,-2.3863,6.7819;-2.3311,-2.1633,8.2665;-.8875,-.5914,7.858;-1.373,.175,8.4916;-.4936,-.0566,6.9744;.2612,-1.2284,8.639;.7729,-1.9663,7.9912;-.1613,-1.805,9.4826;1.2916,-.2351,9.1829;2.0239,-.7893,9.7965;.7902,.4717,9.8703;2.0378,.5481,8.106;1.3622,1.207,7.5346;2.8219,1.1856,8.5489;2.525,-.1357,7.3884;-4.0066,-3.0091,5.9282;-4.272,-3.0372,7.0304;-3.0487,-.9949,6.5893;-2.9484,.069,6.3402;-5.3937,1.752,7.7854;-5.3908,1.3154,6.7712;-5.3266,2.8472,7.6703;-6.3707,1.5216,8.2467;-4.2391,1.2237,8.6353;-3.2867,1.4084,8.1108;-4.1824,1.807,9.571;-4.3449,-.2545,9.0177;-5.1703,-.3797,9.7481;-3.4353,-.5954,9.5405;-4.6766,-1.2474,7.9224;-4.6017,-2.4865,8.1866;-5.4924,-.9127,7.2465;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262618057900</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">0.008259154373 0.001102375036 0.026413559501 0.008420086529</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">-0.125762772 -0.000269811 0.000115586 0.000639190 0.001111218 0.001295313 0.002312341 0.002719188 0.004494315 0.004766872 0.005263544 0.006007998 0.007149912 0.007659770 0.008244241 0.008920193 0.009346459 0.010199306 0.013571807 0.014291316 0.015360219 0.019653121 0.021522597 0.023067316 0.025448367 0.027396124 0.028835033 0.030668127 0.031060611 0.032375487 0.038170623 0.040243373 0.041263262 0.042609840 0.046122218 0.047864844 0.048717393 0.051328778 0.053466674 0.054032704 0.054906361 0.057588441 0.057996627 0.062666961 0.063960495 0.065594315 0.067962629 0.070538061 0.072335618 0.075713360 0.077825810 0.079047642 0.082584279 0.083380669 0.087324444 0.087605388 0.094711236 0.096496947 0.099747721 0.109036078 0.110370476 0.112606642 0.113781947 0.114536326 0.116768756 0.118535185 0.124951243 0.131376757 0.132767154 0.139090096 0.140291501 0.147399086 0.150785426 0.154119627 0.160073035 0.164939192 0.167769625 0.175140609 0.181246671 0.187658181 0.199199990 0.203274896 0.208454155 0.212508208 0.220412286 0.225276461 0.232721400 0.247051332 0.255702723 0.268249232 0.284789582 0.293920477 0.308816798 0.334273273 0.361555539 0.403345010 0.407252647 0.454913581 0.509222098 0.532072095 0.565004243 0.627779501 0.641046066 0.645065319 0.699454280 0.761359254 0.771276889 0.775815220 0.780143848 0.786521041 0.798377411 0.800798164 0.808239495 0.819528730 0.827583275 0.846111254 0.849542391 0.860887074 0.866505788 0.887604287 0.894270191 0.907149732 0.912389447 0.913144814 0.916522784 0.932049995 0.934470376 0.954038701 0.978293198 1.004137828 1.043654453 1.050803916 1.090550169 1.111244087 1.317954476</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">115</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.64048716" y3="0.32270786" z3="1.73883595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.10978258" y3="0.59105068" z3="0.77684981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.61735233" y3="0.74094557" z3="1.74062285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.21225467" y3="0.831432" z3="2.53494538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.615704" y3="-1.19327031" z3="1.93199943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.14109876" y3="-1.66283979" z3="1.05144198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.65191522" y3="-1.57971569" z3="1.96349945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.86914562" y3="-1.66136852" z3="3.18288676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.81481627" y3="-1.33009021" z3="3.12988412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.85347084" y3="-2.76520203" z3="3.20839712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.48553879" y3="-1.15841076" z3="4.49766227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.54882772" y3="-1.45968447" z3="4.53697432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.43377255" y3="-0.05797654" z3="4.55286516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.78803494" y3="-1.75598007" z3="5.68714295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.92173563" y3="-1.61670513" z3="7.39775064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.42240643" y3="-2.38731891" z3="6.78102834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.32857235" y3="-2.16940659" z3="8.26527504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.88625151" y3="-0.59481976" z3="7.86293764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37406068" y3="0.16769455" z3="8.49970128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.49344709" y3="-0.05494705" z3="6.98176064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26410576" y3="-1.23129691" z3="8.64160376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.78118692" y3="-1.96312287" z3="7.99082802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15718807" y3="-1.81429711" z3="9.48174773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.28820954" y3="-0.23499927" z3="9.19288994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.02174666" y3="-0.78901845" z3="9.80667231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.77976145" y3="0.46506264" z3="9.88329131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.03527495" y3="0.55957788" z3="8.12125773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.36031701" y3="1.22632968" z3="7.55623024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.82155479" y3="1.1912155" z3="8.57005613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.52193905" y3="-0.11646612" z3="7.39460184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.00285201" y3="-3.00874777" z3="5.92469508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.26774455" y3="-3.03947255" z3="7.02417196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.04414635" y3="-0.99578926" z3="6.58975716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.94339024" y3="0.06731868" z3="6.34318193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.3773232" y3="1.75018704" z3="7.76929046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.3664743" y3="1.31218597" z3="6.75593849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.30650323" y3="2.84502441" z3="7.65342657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.35897759" y3="1.52311801" z3="8.22190994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.23108234" y3="1.22060228" z3="8.62982708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.2736902" y3="1.40174314" z3="8.11236698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.17973783" y3="1.80561356" z3="9.56523057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.34342087" y3="-0.25559284" z3="9.01529255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.17167392" y3="-0.3773845" z3="9.74154987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.43666103" y3="-0.59870819" z3="9.54160128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.67572907" y3="-1.24652839" z3="7.92193868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.59827843" y3="-2.49089415" z3="8.18200344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.48803177" y3="-0.91241798" z3="7.24152964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6405,.3227,1.7388;-5.1098,.5911,.7768;-3.6174,.7409,1.7406;-5.2123,.8314,2.5349;-4.6157,-1.1933,1.932;-4.1411,-1.6628,1.0514;-5.6519,-1.5797,1.9635;-3.8691,-1.6614,3.1829;-2.8148,-1.3301,3.1299;-3.8535,-2.7652,3.2084;-4.4855,-1.1584,4.4977;-5.5488,-1.4597,4.537;-4.4338,-.058,4.5529;-3.788,-1.756,5.6871;-1.9217,-1.6167,7.3978;-1.4224,-2.3873,6.781;-2.3286,-2.1694,8.2653;-.8863,-.5948,7.8629;-1.3741,.1677,8.4997;-.4934,-.0549,6.9818;.2641,-1.2313,8.6416;.7812,-1.9631,7.9908;-.1572,-1.8143,9.4817;1.2882,-.235,9.1929;2.0217,-.789,9.8067;.7798,.4651,9.8833;2.0353,.5596,8.1213;1.3603,1.2263,7.5562;2.8216,1.1912,8.5701;2.5219,-.1165,7.3946;-4.0029,-3.0087,5.9247;-4.2677,-3.0395,7.0242;-3.0441,-.9958,6.5898;-2.9434,.0673,6.3432;-5.3773,1.7502,7.7693;-5.3665,1.3122,6.7559;-5.3065,2.845,7.6534;-6.359,1.5231,8.2219;-4.2311,1.2206,8.6298;-3.2737,1.4017,8.1124;-4.1797,1.8056,9.5652;-4.3434,-.2556,9.0153;-5.1717,-.3774,9.7415;-3.4367,-.5987,9.5416;-4.6757,-1.2465,7.9219;-4.5983,-2.4909,8.182;-5.488,-.9124,7.2415;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262650025713</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">0.003186004832 0.000490894910 0.031399813148 0.008424818212</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">-0.125773252 -0.000680978 0.000300338 0.000639530 0.001146417 0.001278452 0.002313081 0.002738240 0.004505010 0.004822042 0.005268031 0.006032887 0.007166398 0.007673029 0.008239373 0.008914128 0.009344571 0.010197193 0.013576177 0.014287519 0.015357226 0.019653225 0.021521472 0.023065322 0.025442842 0.027400611 0.028826884 0.030676644 0.031061666 0.032373271 0.038177416 0.040257410 0.041265953 0.042609299 0.046122228 0.047878397 0.048718335 0.051330535 0.053473682 0.054033220 0.054907382 0.057590598 0.058002139 0.062669120 0.063976433 0.065669418 0.067965950 0.070538341 0.072346797 0.075713459 0.077824263 0.079046773 0.082586057 0.083388295 0.087313578 0.087604130 0.094708411 0.096494778 0.099746526 0.109035894 0.110371389 0.112617968 0.113768896 0.114537175 0.116768203 0.118536007 0.124956468 0.131378464 0.132770659 0.139092603 0.140294231 0.147399096 0.150785687 0.154130889 0.160073402 0.164950136 0.167771392 0.175139723 0.181255488 0.187662108 0.199206250 0.203293003 0.208472158 0.212552181 0.220417733 0.225355560 0.232736491 0.247089207 0.255736427 0.268240229 0.284815222 0.293884963 0.309056699 0.334344348 0.361566323 0.403343676 0.407281933 0.454945698 0.509223184 0.532080959 0.565004594 0.627806271 0.641109455 0.645064979 0.699460349 0.761364104 0.771323585 0.775819749 0.780150835 0.786520809 0.798393370 0.800813549 0.808244822 0.819530835 0.827602135 0.846117529 0.849542382 0.860898803 0.866541946 0.887604918 0.894265969 0.907186867 0.912450893 0.913154604 0.916539275 0.932059121 0.934471239 0.954040820 0.978300203 1.004152846 1.043711937 1.050820668 1.090664994 1.112135370 1.318535522</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">116</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.64881457" y3="0.31331763" z3="1.72826896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.12386839" y3="0.57994802" z3="0.76891822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.62223263" y3="0.72345901" z3="1.72079993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.21075905" y3="0.83034914" z3="2.52588173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.63236668" y3="-1.20063482" z3="1.92979517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.16687315" y3="-1.67795568" z3="1.04904508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.67098437" y3="-1.57942662" z3="1.96998572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.88005763" y3="-1.66640056" z3="3.17897399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.82292034" y3="-1.34405208" z3="3.11740293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.87183755" y3="-2.76918917" z3="3.20981009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.4839178" y3="-1.15206267" z3="4.49404832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.55011774" y3="-1.4421872" z3="4.53898602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.42186973" y3="-0.05254106" z3="4.5452747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.78319591" y3="-1.75175235" z3="5.68128823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.91776319" y3="-1.612931" z3="7.39226259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.41701625" y3="-2.38087746" z3="6.77339116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.32536376" y3="-2.16903142" z3="8.25742431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.88317239" y3="-0.59180382" z3="7.86277745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37137681" y3="0.16750046" z3="8.50303899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.49015172" y3="-0.04739997" z3="6.98425734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26682287" y3="-1.23192491" z3="8.63950347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.78632083" y3="-1.95790811" z3="7.98454692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15561344" y3="-1.82277327" z3="9.47355535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.28691646" y3="-0.23835932" z3="9.20293883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.01854388" y3="-0.79648347" z3="9.81422384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.77450511" y3="0.45425329" z3="9.8973879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.03581441" y3="0.56770183" z3="8.1429257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.36153473" y3="1.23712418" z3="7.58160142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.81674181" y3="1.19787475" z3="8.60145594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.52831156" y3="-0.10036555" z3="7.41330362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.99472715" y3="-3.00527341" z3="5.91807899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.26255294" y3="-3.03578526" z3="7.01669533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.040502" y3="-0.99195956" z3="6.58523156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.94260384" y3="0.07248092" z3="6.34220378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.37031492" y3="1.75297157" z3="7.77306177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.36168751" y3="1.31582207" z3="6.75919576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.29497048" y3="2.84721168" z3="7.65763643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.35311121" y3="1.5296046" z3="8.22654135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.22484304" y3="1.21857772" z3="8.63210208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.26731192" y3="1.39807587" z3="8.1138411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.1708912" y3="1.80160582" z3="9.56811433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.34032868" y3="-0.25836597" z3="9.01309696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.16973988" y3="-0.38081858" z3="9.73862915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.43460463" y3="-0.60456247" z3="9.53918943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.67206387" y3="-1.24715581" z3="7.91564036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.59793197" y3="-2.48887951" z3="8.17510873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.48453732" y3="-0.90968021" z3="7.23791078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6488,.3133,1.7283;-5.1239,.5799,.7689;-3.6222,.7235,1.7208;-5.2108,.8303,2.5259;-4.6324,-1.2006,1.9298;-4.1669,-1.678,1.049;-5.671,-1.5794,1.97;-3.8801,-1.6664,3.179;-2.8229,-1.3441,3.1174;-3.8718,-2.7692,3.2098;-4.4839,-1.1521,4.494;-5.5501,-1.4422,4.539;-4.4219,-.0525,4.5453;-3.7832,-1.7518,5.6813;-1.9178,-1.6129,7.3923;-1.417,-2.3809,6.7734;-2.3254,-2.169,8.2574;-.8832,-.5918,7.8628;-1.3714,.1675,8.503;-.4902,-.0474,6.9843;.2668,-1.2319,8.6395;.7863,-1.9579,7.9845;-.1556,-1.8228,9.4736;1.2869,-.2384,9.2029;2.0185,-.7965,9.8142;.7745,.4543,9.8974;2.0358,.5677,8.1429;1.3615,1.2371,7.5816;2.8167,1.1979,8.6015;2.5283,-.1004,7.4133;-3.9947,-3.0053,5.9181;-4.2626,-3.0358,7.0167;-3.0405,-.992,6.5852;-2.9426,.0725,6.3422;-5.3703,1.753,7.7731;-5.3617,1.3158,6.7592;-5.295,2.8472,7.6576;-6.3531,1.5296,8.2265;-4.2248,1.2186,8.6321;-3.2673,1.3981,8.1138;-4.1709,1.8016,9.5681;-4.3403,-.2584,9.0131;-5.1697,-.3808,9.7386;-3.4346,-.6046,9.5392;-4.6721,-1.2472,7.9156;-4.5979,-2.4889,8.1751;-5.4845,-.9097,7.2379;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262665631852</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">0.002823615761 0.000439950205 0.032987461496 0.008417242408</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">-0.125770778 -0.000152289 0.000264778 0.000674090 0.001167460 0.001281051 0.002313542 0.002750218 0.004503726 0.004822267 0.005267561 0.006028117 0.007178447 0.007685559 0.008245362 0.008914089 0.009344669 0.010197549 0.013572741 0.014286908 0.015357025 0.019652620 0.021522591 0.023064934 0.025442149 0.027418632 0.028829996 0.030685472 0.031064744 0.032373306 0.038206109 0.040284836 0.041268732 0.042609090 0.046121906 0.047893596 0.048718915 0.051331682 0.053474584 0.054038079 0.054907675 0.057590005 0.058006287 0.062670566 0.063986616 0.065678753 0.067964376 0.070537601 0.072355015 0.075717255 0.077825871 0.079048307 0.082588675 0.083402222 0.087343265 0.087604657 0.094715287 0.096499758 0.099750981 0.109036064 0.110378658 0.112633587 0.113765193 0.114537080 0.116771430 0.118535564 0.124969891 0.131385443 0.132774764 0.139094960 0.140304988 0.147403019 0.150786001 0.154134468 0.160074250 0.164952616 0.167771830 0.175140520 0.181261344 0.187663842 0.199231618 0.203307260 0.208485985 0.212562940 0.220424806 0.225420185 0.232759096 0.247092156 0.255746622 0.268231773 0.284828438 0.293860812 0.309242152 0.334347468 0.361574887 0.403344675 0.407333516 0.454957091 0.509223640 0.532093346 0.565009392 0.627819026 0.641149090 0.645066181 0.699485473 0.761368381 0.771385781 0.775830946 0.780166910 0.786521115 0.798435463 0.800840704 0.808258845 0.819535951 0.827626725 0.846122957 0.849553298 0.860902088 0.866554694 0.887608801 0.894270115 0.907208604 0.912496599 0.913162227 0.916542235 0.932067646 0.934475870 0.954039052 0.978300101 1.004155358 1.043794258 1.050896341 1.090800589 1.112803359 1.318974702</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">117</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.65626334" y3="0.30735625" z3="1.71821243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.13802087" y3="0.57134259" z3="0.76130639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.62780915" y3="0.71118959" z3="1.69916906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20787852" y3="0.83244364" z3="2.5176414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.65000883" y3="-1.20628585" z3="1.9282874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.19403275" y3="-1.69238791" z3="1.04706956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.69095769" y3="-1.57709568" z3="1.97747274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.89308826" y3="-1.67147235" z3="3.17406554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.83500129" y3="-1.35691041" z3="3.10329956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.89396655" y3="-2.77480428" z3="3.21181041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.48315142" y3="-1.14589597" z3="4.49166143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.55068849" y3="-1.42909623" z3="4.54761209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.41224084" y3="-0.04667762" z3="4.53600652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.77980089" y3="-1.74464364" z3="5.67706038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.91160535" y3="-1.60995666" z3="7.38507907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.40951123" y3="-2.37361757" z3="6.76186773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.31759015" y3="-2.17144729" z3="8.24738501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.87885178" y3="-0.58996759" z3="7.86149118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.36933827" y3="0.16623888" z3="8.50362433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.48346557" y3="-0.04153608" z3="6.98637149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.26902157" y3="-1.23268353" z3="8.63938461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.79406474" y3="-1.9529496" z3="7.98228034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15639453" y3="-1.82928505" z3="9.46770034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.2839289" y3="-0.2409718" z3="9.21523123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.0116993" y3="-0.80103179" z3="9.82974823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.76520007" y3="0.44736413" z3="9.90933294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.04100411" y3="0.57117217" z3="8.16505267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.37058509" y3="1.24131884" z3="7.59940883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.81662678" y3="1.20098852" z3="8.6344434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.54235174" y3="-0.09230993" z3="7.43702692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.9903375" y3="-2.99881355" z3="5.91080665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.25547488" y3="-3.03327436" z3="7.01027958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.0359242" y3="-0.98644346" z3="6.58183529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.93891869" y3="0.07815671" z3="6.34141552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.36876785" y3="1.75260659" z3="7.77426903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.36225757" y3="1.31466807" z3="6.7609611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.29423962" y3="2.84739815" z3="7.65854138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.35008362" y3="1.52953963" z3="8.23023762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.22184574" y3="1.21871742" z3="8.63105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.26506866" y3="1.40025248" z3="8.11234965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.16837835" y3="1.8009222" z3="9.56799081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.33496986" y3="-0.25900349" z3="9.01077568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.16402639" y3="-0.38339275" z3="9.73608594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.42863333" y3="-0.60470196" z3="9.53598887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.66602816" y3="-1.24592841" z3="7.91297807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.58840548" y3="-2.49053975" z3="8.1687522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47894067" y3="-0.90921397" z3="7.23493122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" 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 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6563,.3074,1.7182;-5.138,.5713,.7613;-3.6278,.7112,1.6992;-5.2079,.8324,2.5176;-4.65,-1.2063,1.9283;-4.194,-1.6924,1.0471;-5.691,-1.5771,1.9775;-3.8931,-1.6715,3.1741;-2.835,-1.3569,3.1033;-3.894,-2.7748,3.2118;-4.4832,-1.1459,4.4917;-5.5507,-1.4291,4.5476;-4.4122,-.0467,4.536;-3.7798,-1.7446,5.6771;-1.9116,-1.61,7.3851;-1.4095,-2.3736,6.7619;-2.3176,-2.1714,8.2474;-.8789,-.59,7.8615;-1.3693,.1662,8.5036;-.4835,-.0415,6.9864;.269,-1.2327,8.6394;.7941,-1.9529,7.9823;-.1564,-1.8293,9.4677;1.2839,-.241,9.2152;2.0117,-.801,9.8297;.7652,.4474,9.9093;2.041,.5712,8.1651;1.3706,1.2413,7.5994;2.8166,1.201,8.6344;2.5424,-.0923,7.437;-3.9903,-2.9988,5.9108;-4.2555,-3.0333,7.0103;-3.0359,-.9864,6.5818;-2.9389,.0782,6.3414;-5.3688,1.7526,7.7743;-5.3623,1.3147,6.761;-5.2942,2.8474,7.6585;-6.3501,1.5295,8.2302;-4.2218,1.2187,8.6311;-3.2651,1.4003,8.1123;-4.1684,1.8009,9.568;-4.335,-.259,9.0108;-5.164,-.3834,9.7361;-3.4286,-.6047,9.536;-4.666,-1.2459,7.913;-4.5884,-2.4905,8.1688;-5.4789,-.9092,7.2349;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262678434412</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">0.001457814724 0.000276258065 0.028925477225 0.008419980900</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">-0.125772732 -0.000146351 0.000272071 0.000701064 0.001174619 0.001316636 0.002314655 0.002749216 0.004503722 0.004829767 0.005268700 0.006028868 0.007179848 0.007694247 0.008249657 0.008916301 0.009350127 0.010198387 0.013570596 0.014294585 0.015365340 0.019651946 0.021522703 0.023067930 0.025444199 0.027442109 0.028830960 0.030691583 0.031070897 0.032375214 0.038230578 0.040306838 0.041270881 0.042612031 0.046121713 0.047897579 0.048724182 0.051333550 0.053474350 0.054036894 0.054906604 0.057590908 0.058006450 0.062673590 0.063995702 0.065683893 0.067965226 0.070535576 0.072354449 0.075723770 0.077827154 0.079048252 0.082586760 0.083408759 0.087366623 0.087610607 0.094732683 0.096498859 0.099751104 0.109035764 0.110382562 0.112637842 0.113762645 0.114537324 0.116766635 0.118538211 0.124985084 0.131396123 0.132775588 0.139094950 0.140306487 0.147407666 0.150788959 0.154136817 0.160075294 0.164952439 0.167777459 0.175142662 0.181262422 0.187669498 0.199239723 0.203320624 0.208501955 0.212559743 0.220428721 0.225467344 0.232759873 0.247092330 0.255760489 0.268222445 0.284856691 0.293835573 0.309308667 0.334340485 0.361576372 0.403345362 0.407341828 0.454957737 0.509225594 0.532094355 0.565020194 0.627819629 0.641167119 0.645066538 0.699488881 0.761369544 0.771404218 0.775844521 0.780172686 0.786521784 0.798455421 0.800865835 0.808270634 0.819536538 0.827633227 0.846125042 0.849568237 0.860906303 0.866555911 0.887612092 0.894268395 0.907227496 0.912518741 0.913167177 0.916538209 0.932080621 0.934478730 0.954044655 0.978299728 1.004165874 1.043833861 1.051010059 1.090831342 1.113024792 1.319137451</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">118</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.66539892" y3="0.29801828" z3="1.70709472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.15231219" y3="0.56028352" z3="0.75227615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.63351694" y3="0.69393957" z3="1.67806584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20727535" y3="0.83180752" z3="2.50768253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.6665701" y3="-1.21343094" z3="1.92567715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.21992422" y3="-1.70666453" z3="1.04386302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.70946492" y3="-1.57770326" z3="1.98441437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.90334146" y3="-1.67581118" z3="3.16942152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.8426047" y3="-1.36942023" z3="3.08937008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.91108671" y3="-2.77814343" z3="3.21306676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.4805257" y3="-1.13885137" z3="4.48788078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.55118226" y3="-1.41074515" z3="4.54940155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.39947708" y3="-0.04004161" z3="4.52908049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.77450343" y3="-1.7410701" z3="5.67106164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.90694543" y3="-1.60771078" z3="7.38009034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.40294198" y3="-2.36913917" z3="6.7557797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.3148968" y3="-2.17191053" z3="8.23988255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.87543323" y3="-0.58889876" z3="7.86223132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.36683413" y3="0.16448678" z3="8.50709672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.47937348" y3="-0.036708" z3="6.98999025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.27150333" y3="-1.23515366" z3="8.63839149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.80034539" y3="-1.94869463" z3="7.97701826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15512458" y3="-1.84042712" z3="9.45995807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.28126703" y3="-0.24553088" z3="9.22636323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.00913789" y3="-0.80935192" z3="9.83734031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.75856467" y3="0.43497085" z3="9.92530413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.0379595" y3="0.57958434" z3="8.18612497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.36551534" y3="1.24956473" z3="7.62271784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.80641353" y3="1.21139716" z3="8.66336888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.54738643" y3="-0.07526853" z3="7.45554392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.98470646" y3="-2.99521973" z3="5.90382766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.25256459" y3="-3.02971943" z3="7.00418813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.03057989" y3="-0.98364451" z3="6.576249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.93255495" y3="0.08135645" z3="6.33653905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.36278449" y3="1.75525604" z3="7.77833823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.35836376" y3="1.31889686" z3="6.76386566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.28633599" y3="2.84953" z3="7.66353365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.34430959" y3="1.53267233" z3="8.23526452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.21518177" y3="1.21850658" z3="8.63314599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.25867354" y3="1.40069531" z3="8.11393463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.15996083" y3="1.79800958" z3="9.57146584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.32928097" y3="-0.25984237" z3="9.00901044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15825751" y3="-0.38531733" z3="9.73435172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.42325313" y3="-0.60748081" z3="9.53360681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.66094459" y3="-1.24415515" z3="7.90823851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.5849471" y3="-2.48808714" z3="8.1623686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47414438" y3="-0.90549637" z3="7.23186485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" 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 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6654,.298,1.7071;-5.1523,.5603,.7523;-3.6335,.6939,1.6781;-5.2073,.8318,2.5077;-4.6666,-1.2134,1.9257;-4.2199,-1.7067,1.0439;-5.7095,-1.5777,1.9844;-3.9033,-1.6758,3.1694;-2.8426,-1.3694,3.0894;-3.9111,-2.7781,3.2131;-4.4805,-1.1389,4.4879;-5.5512,-1.4107,4.5494;-4.3995,-.04,4.5291;-3.7745,-1.7411,5.6711;-1.9069,-1.6077,7.3801;-1.4029,-2.3691,6.7558;-2.3149,-2.1719,8.2399;-.8754,-.5889,7.8622;-1.3668,.1645,8.5071;-.4794,-.0367,6.99;.2715,-1.2352,8.6384;.8003,-1.9487,7.977;-.1551,-1.8404,9.46;1.2813,-.2455,9.2264;2.0091,-.8094,9.8373;.7586,.435,9.9253;2.038,.5796,8.1861;1.3655,1.2496,7.6227;2.8064,1.2114,8.6634;2.5474,-.0753,7.4555;-3.9847,-2.9952,5.9038;-4.2526,-3.0297,7.0042;-3.0306,-.9836,6.5762;-2.9326,.0814,6.3365;-5.3628,1.7553,7.7783;-5.3584,1.3189,6.7639;-5.2863,2.8495,7.6635;-6.3443,1.5327,8.2353;-4.2152,1.2185,8.6331;-3.2587,1.4007,8.1139;-4.16,1.798,9.5715;-4.3293,-.2598,9.009;-5.1583,-.3853,9.7344;-3.4233,-.6075,9.5336;-4.6609,-1.2442,7.9082;-4.5849,-2.4881,8.1624;-5.4741,-.9055,7.2319;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262687332479</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">0.000992863501 0.000240400240 0.029791616380 0.008424499045</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">-0.125775824 -0.000075853 0.000005630 0.000723589 0.001153137 0.001270870 0.002314675 0.002751133 0.004501917 0.004774758 0.005255864 0.005823163 0.007164860 0.007704167 0.008274052 0.008915698 0.009344443 0.010199399 0.013535386 0.014294011 0.015367256 0.019611202 0.021521303 0.023062376 0.025439553 0.027465677 0.028812571 0.030701069 0.031073835 0.032377981 0.038232577 0.040238390 0.041263077 0.042624171 0.046124530 0.047899141 0.048723679 0.051338988 0.053474160 0.054045117 0.054901867 0.057591372 0.058007625 0.062680916 0.063999911 0.065659978 0.067967468 0.070534488 0.072342480 0.075723106 0.077827335 0.079048006 0.082587015 0.083418690 0.087320789 0.087610326 0.094744876 0.096495525 0.099751333 0.109041517 0.110380384 0.112639507 0.113745876 0.114536301 0.116763114 0.118538280 0.124994140 0.131402935 0.132781169 0.139094370 0.140308753 0.147404947 0.150787083 0.154137732 0.160069530 0.164959494 0.167771895 0.175140293 0.181266561 0.187671532 0.199238780 0.203323085 0.208504816 0.212551063 0.220439827 0.225357678 0.232769753 0.247082480 0.255772546 0.268213720 0.284855692 0.293802475 0.309345004 0.334345755 0.361575641 0.403328029 0.407322906 0.454959382 0.509202072 0.532068041 0.565024011 0.627820766 0.641166675 0.645062652 0.699471951 0.761368336 0.771414969 0.775854020 0.780170971 0.786514388 0.798487692 0.800878865 0.808279062 0.819511470 0.827637414 0.846124493 0.849598797 0.860889245 0.866561280 0.887608502 0.894235497 0.907232999 0.912533948 0.913105281 0.916530293 0.932076032 0.934460841 0.953930791 0.978268330 1.004130140 1.043816446 1.051078896 1.090857621 1.113072584 1.319146404</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">119</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.67163342" y3="0.29056953" z3="1.69452502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.16376097" y3="0.54987352" z3="0.74173713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.63775574" y3="0.6791264" z3="1.65486317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20349383" y3="0.83317975" z3="2.49577609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.68324338" y3="-1.22056548" z3="1.92293568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.2458108" y3="-1.72333177" z3="1.04160359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.72852018" y3="-1.57659095" z3="1.99050513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.91537817" y3="-1.6817058" z3="3.16342204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.8538144" y3="-1.38326043" z3="3.07404298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.93135713" y3="-2.78423501" z3="3.21439846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.47853752" y3="-1.13285223" z3="4.4834295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.55020185" y3="-1.39746819" z3="4.55552749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.38950014" y3="-0.03456138" z3="4.51699485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.77093233" y3="-1.7341636" z3="5.66554786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.90144877" y3="-1.60482987" z3="7.3727996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.39581264" y3="-2.36261675" z3="6.74538495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.30870043" y3="-2.17345893" z3="8.22963544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.87178244" y3="-0.58727482" z3="7.86130724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.36533939" y3="0.16356326" z3="8.50725709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.47288874" y3="-0.03166423" z3="6.99243357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.27296764" y3="-1.2357921" z3="8.63930391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.80677946" y3="-1.94396222" z3="7.97613798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15641118" y3="-1.84658644" z3="9.45512102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.27817539" y3="-0.24796503" z3="9.2383308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.00366861" y3="-0.81310531" z3="9.85070782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.75018198" y3="0.42754954" z3="9.93792139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.03970185" y3="0.58362677" z3="8.20711164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.36954836" y3="1.25539741" z3="7.64327104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.80478959" y3="1.21386249" z3="8.69316049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55445759" y3="-0.06592104" z3="7.47611157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.98100203" y3="-2.98901461" z3="5.89625824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.24710564" y3="-3.02635055" z3="6.9964317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.02551977" y3="-0.97857829" z3="6.57126197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.92777434" y3="0.08677553" z3="6.33323652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.36157899" y3="1.7569351" z3="7.78562882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.3607664" y3="1.32344126" z3="6.77032652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.28705065" y3="2.85207168" z3="7.67419092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.3405615" y3="1.53225357" z3="8.24576473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.21062974" y3="1.21877244" z3="8.63441024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.25628505" y3="1.40264509" z3="8.11223337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.15266691" y3="1.79598616" z3="9.57403903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.32263667" y3="-0.26060991" z3="9.00719417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.15040733" y3="-0.38875588" z3="9.73331449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.41552438" y3="-0.60892375" z3="9.52934306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.65533835" y3="-1.24220135" z3="7.90519924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.57797736" y3="-2.4874182" z3="8.15597504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46860593" y3="-0.90252812" z3="7.22923924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" 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 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6716,.2906,1.6945;-5.1638,.5499,.7417;-3.6378,.6791,1.6549;-5.2035,.8332,2.4958;-4.6832,-1.2206,1.9229;-4.2458,-1.7233,1.0416;-5.7285,-1.5766,1.9905;-3.9154,-1.6817,3.1634;-2.8538,-1.3833,3.074;-3.9314,-2.7842,3.2144;-4.4785,-1.1329,4.4834;-5.5502,-1.3975,4.5555;-4.3895,-.0346,4.517;-3.7709,-1.7342,5.6655;-1.9014,-1.6048,7.3728;-1.3958,-2.3626,6.7454;-2.3087,-2.1735,8.2296;-.8718,-.5873,7.8613;-1.3653,.1636,8.5073;-.4729,-.0317,6.9924;.273,-1.2358,8.6393;.8068,-1.944,7.9761;-.1564,-1.8466,9.4551;1.2782,-.248,9.2383;2.0037,-.8131,9.8507;.7502,.4275,9.9379;2.0397,.5836,8.2071;1.3695,1.2554,7.6433;2.8048,1.2139,8.6932;2.5545,-.0659,7.4761;-3.981,-2.989,5.8963;-4.2471,-3.0264,6.9964;-3.0255,-.9786,6.5713;-2.9278,.0868,6.3332;-5.3616,1.7569,7.7856;-5.3608,1.3234,6.7703;-5.2871,2.8521,7.6742;-6.3406,1.5323,8.2458;-4.2106,1.2188,8.6344;-3.2563,1.4026,8.1122;-4.1527,1.796,9.574;-4.3226,-.2606,9.0072;-5.1504,-.3888,9.7333;-3.4155,-.6089,9.5293;-4.6553,-1.2422,7.9052;-4.578,-2.4874,8.156;-5.4686,-.9025,7.2292;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262693657188</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">0.000765671960 0.000190787015 0.028347144505 0.008423861963</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">-0.125780981 -0.000131450 0.000154728 0.000726431 0.001110930 0.001301886 0.002316106 0.002753561 0.004496419 0.004667584 0.005254185 0.005650638 0.007168177 0.007704187 0.008247212 0.008914672 0.009349559 0.010203251 0.013523616 0.014292393 0.015354955 0.019613556 0.021526069 0.023061085 0.025423351 0.027460181 0.028815075 0.030690699 0.031079183 0.032371327 0.038250893 0.040278113 0.041275802 0.042615947 0.046130669 0.047896581 0.048737096 0.051334076 0.053467752 0.054074725 0.054911019 0.057599958 0.058009609 0.062696367 0.064002003 0.065664828 0.067970766 0.070531746 0.072320456 0.075729431 0.077827890 0.079046348 0.082594884 0.083401423 0.087336757 0.087619735 0.094751164 0.096495839 0.099753912 0.109058118 0.110383282 0.112658017 0.113741100 0.114538385 0.116756513 0.118533949 0.124992569 0.131396527 0.132786303 0.139094482 0.140312358 0.147405232 0.150797259 0.154140438 0.160071753 0.164973455 0.167771982 0.175144132 0.181271537 0.187675159 0.199246486 0.203334850 0.208507845 0.212550208 0.220454588 0.225415018 0.232755829 0.247082757 0.255810973 0.268199386 0.284873197 0.293762372 0.309437199 0.334329734 0.361576812 0.403329130 0.407327674 0.454960105 0.509205805 0.532093701 0.565046849 0.627829651 0.641168436 0.645059096 0.699470745 0.761370807 0.771416788 0.775860117 0.780171886 0.786519792 0.798513824 0.800878300 0.808282379 0.819516506 0.827640254 0.846131305 0.849637705 0.860932257 0.866564359 0.887611628 0.894235943 0.907244120 0.912536560 0.913108541 0.916529540 0.932076912 0.934467672 0.953943581 0.978270806 1.004131575 1.043815268 1.051100401 1.090857134 1.113440899 1.319507242</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">120</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.68179133" y3="0.28373698" z3="1.68840975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.17921341" y3="0.54272323" z3="0.73797902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.64531988" y3="0.66507997" z3="1.63961692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20418396" y3="0.83297263" z3="2.49129949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.69985194" y3="-1.22494494" z3="1.92258243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.2719226" y3="-1.73253098" z3="1.03955062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.74636886" y3="-1.57524649" z3="1.99906365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.92522933" y3="-1.68505682" z3="3.16022621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.86175862" y3="-1.39385482" z3="3.06208608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.9474412" y3="-2.78661713" z3="3.2149656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.47578236" y3="-1.12834256" z3="4.48170883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.54974659" y3="-1.38307128" z3="4.55889102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.37786046" y3="-0.03047393" z3="4.51375604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.76539168" y3="-1.73294591" z3="5.66124943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.89674529" y3="-1.60521313" z3="7.3694575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.38929952" y3="-2.36101986" z3="6.74105278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.30649209" y3="-2.17661697" z3="8.22376459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.86853001" y3="-0.5886844" z3="7.86308101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.36303403" y3="0.15827563" z3="8.51300658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.47061358" y3="-0.02812684" z3="6.99706891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.27698149" y3="-1.24000793" z3="8.63714773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.8154643" y3="-1.93946164" z3="7.96834913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15171787" y3="-1.86118261" z3="9.44579477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.27556527" y3="-0.25332154" z3="9.24864618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.00353783" y3="-0.82234154" z3="9.85477243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.74307342" y3="0.41110695" z3="9.95575791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.03287273" y3="0.59556743" z3="8.22801198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.35874871" y3="1.26880167" z3="7.67046824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.79193274" y3="1.22620847" z3="8.72150764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55406485" y3="-0.04235726" z3="7.49056345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97649236" y3="-2.98740611" z3="5.89176028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.24448234" y3="-3.02359776" z3="6.99254532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01965902" y3="-0.97783367" z3="6.56703334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.92041289" y3="0.08771613" z3="6.3294735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.35153146" y3="1.759348" z3="7.78154581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.34930618" y3="1.32569702" z3="6.76578314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.27430017" y3="2.85401225" z3="7.66961888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.33243867" y3="1.53636893" z3="8.23962025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.2030216" y3="1.21912468" z3="8.63301138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.24720297" y3="1.40190538" z3="8.11272878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.14588019" y3="1.79573594" z3="9.5731214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.31804148" y3="-0.2602912" z3="9.00457747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14702279" y3="-0.38748474" z3="9.72967471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.41220848" y3="-0.61033955" z3="9.52788696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.65073122" y3="-1.24088149" z3="7.90094872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.57514482" y3="-2.48590138" z3="8.1510795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46355412" y3="-0.89988955" z3="7.2251065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" 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 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6818,.2837,1.6884;-5.1792,.5427,.738;-3.6453,.6651,1.6396;-5.2042,.833,2.4913;-4.6999,-1.2249,1.9226;-4.2719,-1.7325,1.0396;-5.7464,-1.5752,1.9991;-3.9252,-1.6851,3.1602;-2.8618,-1.3939,3.0621;-3.9474,-2.7866,3.215;-4.4758,-1.1283,4.4817;-5.5497,-1.3831,4.5589;-4.3779,-.0305,4.5138;-3.7654,-1.7329,5.6612;-1.8967,-1.6052,7.3695;-1.3893,-2.361,6.7411;-2.3065,-2.1766,8.2238;-.8685,-.5887,7.8631;-1.363,.1583,8.513;-.4706,-.0281,6.9971;.277,-1.24,8.6371;.8155,-1.9395,7.9683;-.1517,-1.8612,9.4458;1.2756,-.2533,9.2486;2.0035,-.8223,9.8548;.7431,.4111,9.9558;2.0329,.5956,8.228;1.3587,1.2688,7.6705;2.7919,1.2262,8.7215;2.5541,-.0424,7.4906;-3.9765,-2.9874,5.8918;-4.2445,-3.0236,6.9925;-3.0197,-.9778,6.567;-2.9204,.0877,6.3295;-5.3515,1.7593,7.7815;-5.3493,1.3257,6.7658;-5.2743,2.854,7.6696;-6.3324,1.5364,8.2396;-4.203,1.2191,8.633;-3.2472,1.4019,8.1127;-4.1459,1.7957,9.5731;-4.318,-.2603,9.0046;-5.147,-.3875,9.7297;-3.4122,-.6103,9.5279;-4.6507,-1.2409,7.9009;-4.5751,-2.4859,8.1511;-5.4636,-.8999,7.2251;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262696891083</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">0.000958137791 0.000229243335 0.028323493710 0.008413974437</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">-0.125792718 -0.000066571 0.000062699 0.000725024 0.001144314 0.001327410 0.002255883 0.002815319 0.004488720 0.004508422 0.005257682 0.005518954 0.007164103 0.007700970 0.008256338 0.008911542 0.009359571 0.010203794 0.013471047 0.014307544 0.015362996 0.019567641 0.021525814 0.023036967 0.025402221 0.027466952 0.028822131 0.030696798 0.031081304 0.032374001 0.038272977 0.040261192 0.041269909 0.042615965 0.046128494 0.047894924 0.048742591 0.051336554 0.053468085 0.054070884 0.054919545 0.057605387 0.058009444 0.062712008 0.063995839 0.065661960 0.067978915 0.070531912 0.072310982 0.075734375 0.077827691 0.079046892 0.082595185 0.083416616 0.087339540 0.087628714 0.094758822 0.096496784 0.099753556 0.109071513 0.110386410 0.112658306 0.113727812 0.114539686 0.116739621 0.118537284 0.124976783 0.131421006 0.132788000 0.139095419 0.140313867 0.147399540 0.150791906 0.154143117 0.160071159 0.164972720 0.167762362 0.175151823 0.181269738 0.187670984 0.199274077 0.203334029 0.208512160 0.212560097 0.220447631 0.225395424 0.232762223 0.247077521 0.255813702 0.268190395 0.284877902 0.293736123 0.309489824 0.334353429 0.361578237 0.403329074 0.407322393 0.454959501 0.509211922 0.532124131 0.565063241 0.627831071 0.641169723 0.645057762 0.699463113 0.761375451 0.771418402 0.775870798 0.780171296 0.786515918 0.798603630 0.800884658 0.808302715 0.819516066 0.827640329 0.846135438 0.849694411 0.860971403 0.866565171 0.887618778 0.894220888 0.907249167 0.912525236 0.913062505 0.916511851 0.932064853 0.934471318 0.953908200 0.978258851 1.004118095 1.043822941 1.051173522 1.090865205 1.113463477 1.319532272</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">121</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.68962264" y3="0.27741697" z3="1.67874114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.19307699" y3="0.53470264" z3="0.73142451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.65131928" y3="0.65140474" z3="1.6193984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20146194" y3="0.8345482" z3="2.48309234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.71732323" y3="-1.23128699" z3="1.92135511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.299787" y3="-1.74766907" z3="1.03827793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.76609491" y3="-1.57304258" z3="2.00776864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.93669546" y3="-1.69138534" z3="3.15421705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.87281452" y3="-1.40781559" z3="3.04598263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.96614623" y3="-2.79295364" z3="3.21572029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.47269875" y3="-1.12360988" z3="4.47729354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.54760031" y3="-1.37068332" z3="4.56522684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.36698583" y3="-0.02673955" z3="4.50164766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.76102376" y3="-1.72795241" z3="5.65574785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.89142935" y3="-1.60419505" z3="7.36327066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.38209631" y3="-2.35631081" z3="6.73201134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.30053829" y3="-2.17960259" z3="8.21456749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.86531836" y3="-0.58854878" z3="7.86339426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.36208032" y3="0.15560444" z3="8.51447748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.464956" y3="-0.02433422" z3="7.00066672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.27870658" y3="-1.24123417" z3="8.63918456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.82227365" y3="-1.9349417" z3="7.96867805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15170443" y3="-1.86795961" z3="9.44227292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.2721344" y3="-0.25563614" z3="9.26108872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.00050872" y3="-0.82554637" z3="9.86552797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.73494882" y3="0.40142712" z3="9.97120494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.0292785" y3="0.60287232" z3="8.2490132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.35451984" y3="1.27916914" z3="7.6962195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.78655962" y3="1.23075666" z3="8.74983113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55239658" y3="-0.0276622" z3="7.5074227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97150241" y3="-2.98323771" z3="5.88415863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.23947275" y3="-3.02191139" z3="6.98468569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01453027" y3="-0.97486714" z3="6.56277557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.91556365" y3="0.09087139" z3="6.32690011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.34552034" y3="1.76243345" z3="7.78561348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.34597109" y3="1.33275098" z3="6.76868303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.26840244" y3="2.85759748" z3="7.6778872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.32496211" y3="1.53834518" z3="8.24513563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.19544026" y3="1.21867786" z3="8.63211452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.24105888" y3="1.40119119" z3="8.10960424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.13483342" y3="1.79312932" z3="9.57311754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.31147542" y3="-0.26126895" z3="9.00087576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14043461" y3="-0.38919577" z3="9.72562269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40598401" y3="-0.61342387" z3="9.52323548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.64512488" y3="-1.23915614" z3="7.89583225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.57040009" y3="-2.48518418" z3="8.14383634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45736019" y3="-0.89620665" z3="7.2205481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" 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 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6896,.2774,1.6787;-5.1931,.5347,.7314;-3.6513,.6514,1.6194;-5.2015,.8345,2.4831;-4.7173,-1.2313,1.9214;-4.2998,-1.7477,1.0383;-5.7661,-1.573,2.0078;-3.9367,-1.6914,3.1542;-2.8728,-1.4078,3.046;-3.9661,-2.793,3.2157;-4.4727,-1.1236,4.4773;-5.5476,-1.3707,4.5652;-4.367,-.0267,4.5016;-3.761,-1.728,5.6557;-1.8914,-1.6042,7.3633;-1.3821,-2.3563,6.732;-2.3005,-2.1796,8.2146;-.8653,-.5885,7.8634;-1.3621,.1556,8.5145;-.465,-.0243,7.0007;.2787,-1.2412,8.6392;.8223,-1.9349,7.9687;-.1517,-1.868,9.4423;1.2721,-.2556,9.2611;2.0005,-.8255,9.8655;.7349,.4014,9.9712;2.0293,.6029,8.249;1.3545,1.2792,7.6962;2.7866,1.2308,8.7498;2.5524,-.0277,7.5074;-3.9715,-2.9832,5.8842;-4.2395,-3.0219,6.9847;-3.0145,-.9749,6.5628;-2.9156,.0909,6.3269;-5.3455,1.7624,7.7856;-5.346,1.3328,6.7687;-5.2684,2.8576,7.6779;-6.325,1.5383,8.2451;-4.1954,1.2187,8.6321;-3.2411,1.4012,8.1096;-4.1348,1.7931,9.5731;-4.3115,-.2613,9.0009;-5.1404,-.3892,9.7256;-3.406,-.6134,9.5232;-4.6451,-1.2392,7.8958;-4.5704,-2.4852,8.1438;-5.4574,-.8962,7.2205;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262700908622</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">0.000772399486 0.000187393114 0.028795255468 0.008430490433</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">-0.125805193 -0.000146682 0.000144809 0.000725427 0.000912192 0.001384932 0.002187210 0.002807983 0.004398219 0.004502101 0.005262759 0.005447808 0.007164956 0.007704276 0.008282325 0.008924103 0.009388136 0.010207501 0.013462540 0.014347896 0.015342373 0.019566168 0.021554650 0.023027608 0.025443610 0.027458041 0.028834865 0.030684313 0.031082008 0.032382365 0.038294413 0.040293091 0.041271105 0.042617158 0.046128854 0.047894779 0.048752202 0.051340273 0.053467210 0.054101701 0.054940458 0.057621458 0.058017401 0.062745673 0.064011113 0.065672873 0.067989059 0.070532285 0.072299309 0.075736125 0.077825505 0.079047316 0.082595243 0.083399249 0.087355589 0.087633292 0.094754717 0.096500038 0.099765047 0.109084166 0.110388754 0.112666526 0.113730672 0.114540187 0.116741101 0.118535210 0.124979798 0.131416595 0.132789288 0.139097114 0.140316679 0.147406943 0.150799599 0.154146871 0.160082251 0.164978006 0.167764707 0.175153517 0.181270209 0.187673920 0.199281543 0.203334575 0.208514204 0.212558189 0.220448136 0.225403895 0.232752888 0.247067230 0.255828064 0.268181760 0.284894145 0.293715236 0.309573296 0.334351941 0.361580776 0.403327298 0.407324061 0.454960383 0.509227056 0.532275019 0.565104655 0.627827934 0.641174582 0.645063829 0.699470812 0.761380387 0.771420563 0.775875858 0.780173368 0.786526268 0.798652035 0.800890953 0.808305861 0.819541587 0.827640806 0.846136302 0.849770026 0.861002085 0.866572304 0.887623136 0.894230378 0.907260987 0.912537221 0.913069843 0.916515760 0.932067781 0.934478424 0.953921700 0.978259266 1.004117084 1.043830661 1.051200370 1.090890882 1.113674655 1.319744085</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">122</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.69897791" y3="0.27146675" z3="1.6746139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.20760501" y3="0.52907384" z3="0.72961869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.65875638" y3="0.63882116" z3="1.60682729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20163491" y3="0.83390176" z3="2.4807187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.73313805" y3="-1.2348604" z3="1.92179192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.32522962" y3="-1.75497493" z3="1.03652247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.78263984" y3="-1.5712368" z3="2.01683281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.94606616" y3="-1.69486739" z3="3.15154745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.88072362" y3="-1.41829983" z3="3.0351688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.98172361" y3="-2.79566474" z3="3.21574373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.47003758" y3="-1.12103289" z3="4.47612442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.54656053" y3="-1.35922222" z3="4.56862858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.3561717" y3="-0.0243541" z3="4.49965824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.75556499" y3="-1.72810007" z3="5.65199112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88655646" y3="-1.60519737" z3="7.36007687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.37511921" y3="-2.35523672" z3="6.72804693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.29839485" y3="-2.18357368" z3="8.20874331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.86215391" y3="-0.59045585" z3="7.86503769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.35980066" y3="0.14909932" z3="8.52080862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.46385291" y3="-0.02065834" z3="7.00530825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28343797" y3="-1.24592889" z3="8.63548011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.83164946" y3="-1.92976062" z3="7.95859452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.14546702" y3="-1.88403761" z3="9.43080198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.26996213" y3="-0.26184913" z3="9.27039793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.00156252" y3="-0.83580396" z3="9.86769643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.72788047" y3="0.38230574" z3="9.98913554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.02196486" y3="0.61557703" z3="8.26992132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.34288802" y3="1.29431337" z3="7.72501476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.77439798" y3="1.24224659" z3="8.77859571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55052834" y3="-0.00172939" z3="7.52023816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96803925" y3="-2.98238336" z3="5.88121089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.23771882" y3="-3.01930494" z3="6.98214272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.0083607" y3="-0.97509143" z3="6.55819861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.90765128" y3="0.09048319" z3="6.32207226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.33565796" y3="1.76512317" z3="7.77965639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.3336664" y3="1.33474088" z3="6.76265334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.25655808" y3="2.86021589" z3="7.67153768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.31705212" y3="1.54255417" z3="8.23660779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.18865403" y3="1.22027215" z3="8.6299255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.23231474" y3="1.40209841" z3="8.11031165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.13051967" y3="1.79468473" z3="9.57144053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.30734767" y3="-0.2598377" z3="8.99800942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13764182" y3="-0.38668118" z3="9.72177802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40317086" y3="-0.61331754" z3="9.52176452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.64086441" y3="-1.23737911" z3="7.89211877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.56783007" y3="-2.48300148" z3="8.14011511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45253299" y3="-0.89379914" z3="7.21612243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" 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 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.699,.2715,1.6746;-5.2076,.5291,.7296;-3.6588,.6388,1.6068;-5.2016,.8339,2.4807;-4.7331,-1.2349,1.9218;-4.3252,-1.755,1.0365;-5.7826,-1.5712,2.0168;-3.9461,-1.6949,3.1515;-2.8807,-1.4183,3.0352;-3.9817,-2.7957,3.2157;-4.47,-1.121,4.4761;-5.5466,-1.3592,4.5686;-4.3562,-.0244,4.4997;-3.7556,-1.7281,5.652;-1.8866,-1.6052,7.3601;-1.3751,-2.3552,6.728;-2.2984,-2.1836,8.2087;-.8622,-.5905,7.865;-1.3598,.1491,8.5208;-.4639,-.0207,7.0053;.2834,-1.2459,8.6355;.8316,-1.9298,7.9586;-.1455,-1.884,9.4308;1.27,-.2618,9.2704;2.0016,-.8358,9.8677;.7279,.3823,9.9891;2.022,.6156,8.2699;1.3429,1.2943,7.725;2.7744,1.2422,8.7786;2.5505,-.0017,7.5202;-3.968,-2.9824,5.8812;-4.2377,-3.0193,6.9821;-3.0084,-.9751,6.5582;-2.9077,.0905,6.3221;-5.3357,1.7651,7.7797;-5.3337,1.3347,6.7627;-5.2566,2.8602,7.6715;-6.3171,1.5426,8.2366;-4.1887,1.2203,8.6299;-3.2323,1.4021,8.1103;-4.1305,1.7947,9.5714;-4.3073,-.2598,8.998;-5.1376,-.3867,9.7218;-3.4032,-.6133,9.5218;-4.6409,-1.2374,7.8921;-4.5678,-2.483,8.1401;-5.4525,-.8938,7.2161;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262700389418</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">0.001120454914 0.000235780732 0.029678010513 0.008393358590</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">-0.125809242 -0.000234554 0.000037803 0.000708404 0.000876921 0.001355179 0.002139207 0.002858592 0.004334069 0.004521402 0.005267394 0.005444932 0.007164202 0.007698857 0.008298619 0.008929292 0.009418941 0.010200590 0.013449741 0.014382492 0.015354638 0.019574151 0.021569365 0.023020527 0.025466694 0.027460201 0.028858285 0.030690039 0.031092831 0.032389479 0.038328497 0.040333001 0.041271730 0.042625086 0.046137765 0.047894004 0.048753810 0.051335027 0.053468055 0.054099963 0.054964393 0.057631524 0.058020530 0.062781784 0.064014545 0.065676707 0.068010745 0.070533422 0.072308726 0.075743451 0.077826682 0.079051104 0.082595126 0.083398864 0.087370731 0.087644735 0.094750342 0.096499729 0.099759478 0.109088307 0.110389450 0.112668470 0.113733077 0.114538711 0.116739311 0.118537300 0.124980244 0.131442236 0.132789076 0.139099153 0.140318502 0.147408556 0.150807372 0.154148913 0.160085044 0.165003338 0.167761232 0.175156023 0.181276726 0.187676673 0.199311956 0.203337899 0.208515064 0.212564058 0.220447252 0.225411927 0.232764591 0.247066420 0.255833674 0.268173439 0.284894212 0.293694915 0.309656595 0.334402103 0.361585761 0.403328326 0.407334410 0.454964019 0.509258996 0.532450194 0.565154136 0.627836777 0.641190031 0.645078681 0.699468345 0.761383485 0.771430159 0.775883361 0.780175015 0.786529758 0.798702710 0.800909576 0.808322321 0.819556057 0.827640882 0.846139270 0.849860997 0.861007873 0.866571694 0.887639356 0.894236412 0.907273370 0.912531667 0.913072612 0.916527528 0.932068050 0.934484965 0.953938606 0.978259208 1.004115713 1.043842892 1.051232948 1.090910229 1.113785648 1.319898242</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">123</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.69527794" y3="0.27359544" z3="1.67742713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.20112186" y3="0.53462139" z3="0.73258557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.65315882" y3="0.63546905" z3="1.61133154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.19605965" y3="0.83852891" z3="2.48323622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.73763283" y3="-1.23438937" z3="1.92349589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.32921549" y3="-1.75664061" z3="1.03973348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.78953301" y3="-1.56529479" z3="2.01525487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.95526445" y3="-1.70019432" z3="3.15302746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.8894861" y3="-1.4268753" z3="3.03855869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.99446009" y3="-2.80114627" z3="3.21694341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.478906" y3="-1.12544604" z3="4.47779655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.55447109" y3="-1.36666007" z3="4.57397591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.36790463" y3="-0.02930435" z3="4.49799242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.76276318" y3="-1.73048024" z3="5.65327121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.8856389" y3="-1.60902332" z3="7.35305433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.37408495" y3="-2.35601888" z3="6.71730281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2936857" y3="-2.19002973" z3="8.20084926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.86204609" y3="-0.594312" z3="7.86050148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.3599034" y3="0.14127882" z3="8.52028061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.46566411" y3="-0.01970974" z3="7.0027172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28664512" y3="-1.25006727" z3="8.62716409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84142292" y3="-1.92269566" z3="7.94422907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.13925324" y3="-1.89876499" z3="9.41502001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.26499992" y3="-0.26581882" z3="9.27465413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.00214835" y3="-0.8397062" z3="9.86432804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.71756271" y3="0.36426663" z3="10.00132004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.00818461" y3="0.63056944" z3="8.28546998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.32237006" y3="1.31053543" z3="7.75099856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.7554805" y3="1.25710103" z3="8.80268095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.54079977" y3="0.02794862" z3="7.52752511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97479163" y3="-2.98534358" z3="5.88372472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.23905885" y3="-3.02228567" z3="6.98562386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.0104466" y3="-0.97805878" z3="6.55636455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.90997567" y3="0.08725733" z3="6.31867717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.32209117" y3="1.76665397" z3="7.77200511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.3234033" y3="1.33102109" z3="6.75754464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.23834034" y3="2.86056787" z3="7.65785811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.30356886" y3="1.55084345" z3="8.23117237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.17642549" y3="1.22108994" z3="8.62341551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.21995412" y3="1.3980914" z3="8.10259928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.11579738" y3="1.79845581" z3="9.56279655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.2995045" y3="-0.2570916" z3="8.99692801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.12944658" y3="-0.37869357" z3="9.72154567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.39606786" y3="-0.61203851" z3="9.52092002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63730418" y3="-1.23671436" z3="7.89477919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.56444719" y3="-2.48242048" z3="8.14519002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45094278" y3="-0.89333383" z3="7.221481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" 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 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6953,.2736,1.6774;-5.2011,.5346,.7326;-3.6532,.6355,1.6113;-5.1961,.8385,2.4832;-4.7376,-1.2344,1.9235;-4.3292,-1.7566,1.0397;-5.7895,-1.5653,2.0153;-3.9553,-1.7002,3.153;-2.8895,-1.4269,3.0386;-3.9945,-2.8011,3.2169;-4.4789,-1.1254,4.4778;-5.5545,-1.3667,4.574;-4.3679,-.0293,4.498;-3.7628,-1.7305,5.6533;-1.8856,-1.609,7.3531;-1.3741,-2.356,6.7173;-2.2937,-2.19,8.2008;-.862,-.5943,7.8605;-1.3599,.1413,8.5203;-.4657,-.0197,7.0027;.2866,-1.2501,8.6272;.8414,-1.9227,7.9442;-.1393,-1.8988,9.415;1.265,-.2658,9.2747;2.0021,-.8397,9.8643;.7176,.3643,10.0013;2.0082,.6306,8.2855;1.3224,1.3105,7.751;2.7555,1.2571,8.8027;2.5408,.0279,7.5275;-3.9748,-2.9853,5.8837;-4.2391,-3.0223,6.9856;-3.0104,-.9781,6.5564;-2.91,.0873,6.3187;-5.3221,1.7667,7.772;-5.3234,1.331,6.7575;-5.2383,2.8606,7.6579;-6.3036,1.5508,8.2312;-4.1764,1.2211,8.6234;-3.22,1.3981,8.1026;-4.1158,1.7985,9.5628;-4.2995,-.2571,8.9969;-5.1294,-.3787,9.7215;-3.3961,-.612,9.5209;-4.6373,-1.2367,7.8948;-4.5644,-2.4824,8.1452;-5.4509,-.8933,7.2215;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262696536887</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">0.000991611737 0.000257283621 0.030116077417 0.008247379137</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">-0.125810543 -0.000108037 0.000055339 0.000710448 0.000906040 0.001377117 0.002139764 0.002874226 0.004335176 0.004524903 0.005275139 0.005452766 0.007165028 0.007699817 0.008311314 0.008936704 0.009466049 0.010202490 0.013452212 0.014399576 0.015368616 0.019579346 0.021572976 0.023021142 0.025495514 0.027462442 0.028883076 0.030696866 0.031102743 0.032392177 0.038352711 0.040361250 0.041272646 0.042625270 0.046148494 0.047895282 0.048757893 0.051335288 0.053471527 0.054103815 0.054976454 0.057645033 0.058026448 0.062813537 0.064021818 0.065688247 0.068019290 0.070531769 0.072309543 0.075748378 0.077826177 0.079050957 0.082597092 0.083397813 0.087386932 0.087653800 0.094754138 0.096500271 0.099759950 0.109088167 0.110389398 0.112679261 0.113738334 0.114538776 0.116739558 0.118538588 0.124980408 0.131444811 0.132789478 0.139099393 0.140319474 0.147413382 0.150808136 0.154152747 0.160107747 0.165006739 0.167763085 0.175155030 0.181277247 0.187681508 0.199325447 0.203339043 0.208517280 0.212575349 0.220445640 0.225411274 0.232773186 0.247062691 0.255844928 0.268171368 0.284898552 0.293688983 0.309716158 0.334424919 0.361613970 0.403327081 0.407341611 0.454965097 0.509289154 0.532462421 0.565241518 0.627843378 0.641192818 0.645079123 0.699473406 0.761389836 0.771441963 0.775890763 0.780175397 0.786555684 0.798795281 0.800910869 0.808328277 0.819588428 0.827641321 0.846139256 0.849981925 0.861010085 0.866573083 0.887650660 0.894233921 0.907273269 0.912535006 0.913075560 0.916532666 0.932080024 0.934488047 0.953957370 0.978261735 1.004114670 1.043845313 1.051268460 1.091009644 1.113846918 1.319994187</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">124</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.69902881" y3="0.27125014" z3="1.67324209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.20803949" y3="0.52878231" z3="0.72888406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.65863739" y3="0.63763111" z3="1.604572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20061274" y3="0.83480971" z3="2.47936785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.73479269" y3="-1.23582129" z3="1.92158937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.32785166" y3="-1.75784429" z3="1.03710035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.78493714" y3="-1.5702766" z3="2.01749352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.94765611" y3="-1.69640533" z3="3.15038656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.88266896" y3="-1.42055147" z3="3.03300021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.98388458" y3="-2.79728554" z3="3.21610583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.47014747" y3="-1.12060849" z3="4.47490584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.54650016" y3="-1.35867737" z3="4.56974224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.35617264" y3="-0.0244389" z3="4.49594734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.75601" y3="-1.72694046" z3="5.65112638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.8860325" y3="-1.60527519" z3="7.35834971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.3744546" y3="-2.35442158" z3="6.7253318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.29657188" y3="-2.18429879" z3="8.20668269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.8620736" y3="-0.59040808" z3="7.86433363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.36053208" y3="0.14940914" z3="8.51901336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.46222929" y3="-0.02091858" z3="7.0049258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28264138" y3="-1.24513686" z3="8.63722137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.83182512" y3="-1.92944941" z3="7.96175639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.14713098" y3="-1.88196366" z3="9.4326174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.26865765" y3="-0.26073461" z3="9.27233451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.00007033" y3="-0.83344523" z3="9.8705291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.72620157" y3="0.38380794" z3="9.98980927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.02092814" y3="0.61549236" z3="8.27197389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.34207677" y3="1.29437238" z3="7.7273871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.77373115" y3="1.24175328" z3="8.78093922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.54866069" y3="-0.00216745" z3="7.52276614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96753242" y3="-2.98198257" z3="5.87941266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.23646861" y3="-3.02011031" z3="6.98009163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.00843591" y3="-0.97465513" z3="6.55787576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.90834169" y3="0.09111627" z3="6.32235817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.3350424" y3="1.76595344" z3="7.7823667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.33533741" y3="1.33716882" z3="6.76490053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.2558269" y3="2.86104488" z3="7.67554751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.31538298" y3="1.54318004" z3="8.2409053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.18653361" y3="1.21949016" z3="8.62942122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.2314575" y3="1.40071999" z3="8.10769893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.12557148" y3="1.7931536" z3="9.57090615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.3054995" y3="-0.26046989" z3="8.99713987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13541044" y3="-0.38721178" z3="9.72104971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40121452" y3="-0.61454003" z3="9.52027375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63984283" y3="-1.23735203" z3="7.89127383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.56694036" y3="-2.48342306" z3="8.13879626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45147352" y3="-0.89298434" z3="7.21589882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" 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 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.699,.2713,1.6732;-5.208,.5288,.7289;-3.6586,.6376,1.6046;-5.2006,.8348,2.4794;-4.7348,-1.2358,1.9216;-4.3279,-1.7578,1.0371;-5.7849,-1.5703,2.0175;-3.9477,-1.6964,3.1504;-2.8827,-1.4206,3.033;-3.9839,-2.7973,3.2161;-4.4701,-1.1206,4.4749;-5.5465,-1.3587,4.5697;-4.3562,-.0244,4.4959;-3.756,-1.7269,5.6511;-1.886,-1.6053,7.3583;-1.3745,-2.3544,6.7253;-2.2966,-2.1843,8.2067;-.8621,-.5904,7.8643;-1.3605,.1494,8.519;-.4622,-.0209,7.0049;.2826,-1.2451,8.6372;.8318,-1.9294,7.9618;-.1471,-1.882,9.4326;1.2687,-.2607,9.2723;2.0001,-.8334,9.8705;.7262,.3838,9.9898;2.0209,.6155,8.272;1.3421,1.2944,7.7274;2.7737,1.2418,8.7809;2.5487,-.0022,7.5228;-3.9675,-2.982,5.8794;-4.2365,-3.0201,6.9801;-3.0084,-.9747,6.5579;-2.9083,.0911,6.3224;-5.335,1.766,7.7824;-5.3353,1.3372,6.7649;-5.2558,2.861,7.6755;-6.3154,1.5432,8.2409;-4.1865,1.2195,8.6294;-3.2315,1.4007,8.1077;-4.1256,1.7932,9.5709;-4.3055,-.2605,8.9971;-5.1354,-.3872,9.721;-3.4012,-.6145,9.5203;-4.6398,-1.2374,7.8913;-4.5669,-2.4834,8.1388;-5.4515,-.893,7.2159;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262703457423</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">0.000312617234 0.000070958988 0.027290043585 0.008467902553</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">-0.125813038 -0.001124562 0.000140281 0.000566534 0.000832685 0.001385365 0.002154898 0.002806429 0.004338360 0.004550052 0.005293593 0.005486617 0.007186391 0.007700592 0.008372591 0.008948861 0.009662321 0.010206752 0.013463148 0.014500104 0.015422164 0.019579867 0.021581936 0.023034945 0.025731768 0.027477713 0.029009640 0.030699395 0.031122709 0.032424265 0.038382583 0.040373524 0.041276513 0.042643501 0.046190782 0.047903936 0.048776819 0.051336655 0.053482681 0.054108603 0.055003617 0.057711175 0.058041051 0.062951239 0.064045234 0.065706544 0.068106532 0.070537316 0.072324825 0.075755693 0.077826024 0.079051619 0.082610222 0.083402217 0.087447109 0.087682373 0.094763910 0.096499969 0.099760968 0.109091012 0.110391922 0.112699575 0.113753038 0.114538758 0.116741140 0.118549756 0.124982653 0.131456822 0.132788937 0.139095639 0.140322091 0.147422929 0.150795931 0.154168076 0.160184022 0.165025611 0.167774375 0.175162559 0.181293301 0.187694384 0.199450507 0.203340499 0.208517374 0.212577089 0.220448284 0.225417832 0.232760528 0.247087010 0.255856754 0.268192982 0.284898163 0.293745369 0.310116650 0.334507630 0.361637956 0.403327633 0.407379350 0.454976966 0.509392515 0.532575183 0.565522831 0.627850283 0.641214165 0.645094274 0.699478826 0.761403570 0.771502093 0.775918265 0.780186199 0.786596192 0.799027391 0.800964674 0.808337318 0.819629851 0.827642037 0.846138824 0.850285669 0.861011135 0.866575875 0.887672565 0.894241963 0.907303397 0.912544118 0.913077292 0.916530488 0.932095027 0.934493160 0.954017316 0.978272522 1.004116467 1.043861701 1.051321245 1.091167271 1.114236559 1.320423647</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">125</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.70812062" y3="0.26371964" z3="1.66516378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.22428529" y3="0.52077248" z3="0.72426284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.66625569" y3="0.62447908" z3="1.58651573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.19969116" y3="0.83284069" z3="2.47354583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.74976764" y3="-1.241376" z3="1.91901129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.35514171" y3="-1.76896404" z3="1.03226744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.80069491" y3="-1.56911235" z3="2.02658169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.95466506" y3="-1.70138511" z3="3.14341659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.88830772" y3="-1.43293006" z3="3.01602999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.996868" y3="-2.80191115" z3="3.21310254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.46370006" y3="-1.11727057" z3="4.46894696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.54228776" y3="-1.34337996" z3="4.56882668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.33857947" y3="-0.02143377" z3="4.48795141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.74864575" y3="-1.72646041" z3="5.64346897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88058096" y3="-1.6069595" z3="7.35194943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.36640287" y3="-2.35317654" z3="6.71759208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.29364134" y3="-2.1900812" z3="8.197109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.85988563" y3="-0.59178308" z3="7.86299121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.3627719" y3="0.14902449" z3="8.51305488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.4549823" y3="-0.02383007" z3="7.00511735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.27973148" y3="-1.2445976" z3="8.644323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.83428133" y3="-1.92943708" z3="7.97391993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.15544729" y3="-1.88096646" z3="9.43765128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.25997226" y3="-0.25803207" z3="9.28448921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.99068073" y3="-0.82990768" z3="9.88498446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.71263695" y3="0.38416309" z3="10.00055017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.01339775" y3="0.62183584" z3="8.28770003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.33499832" y3="1.30246936" z3="7.74425657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.76584945" y3="1.246171" z3="8.79880662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.54186713" y3="0.00652" z3="7.53675542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96334501" y3="-2.98014111" z3="5.87199345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.23381079" y3="-3.01730871" z3="6.97170726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.00146702" y3="-0.97511246" z3="6.55037932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.90003174" y3="0.09029482" z3="6.31523419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.3282848" y3="1.77159229" z3="7.79345995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.33410474" y3="1.3503658" z3="6.77276444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.2487115" y3="2.867449" z3="7.69432383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.30661233" y3="1.5463867" z3="8.25552095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.17577966" y3="1.21850613" z3="8.63089107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.22348546" y3="1.39979604" z3="8.10399752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.10738805" y3="1.78797389" z3="9.57446404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.29636508" y3="-0.26270899" z3="8.99321974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.12507398" y3="-0.39043932" z3="9.71852643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.39186225" y3="-0.62019121" z3="9.51365745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.6342598" y3="-1.23593578" z3="7.88492682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.56478784" y3="-2.4821966" z3="8.1299486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.44480623" y3="-0.88799416" z3="7.20999438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" 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 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.7081,.2637,1.6652;-5.2243,.5208,.7243;-3.6663,.6245,1.5865;-5.1997,.8328,2.4735;-4.7498,-1.2414,1.919;-4.3551,-1.769,1.0323;-5.8007,-1.5691,2.0266;-3.9547,-1.7014,3.1434;-2.8883,-1.4329,3.016;-3.9969,-2.8019,3.2131;-4.4637,-1.1173,4.4689;-5.5423,-1.3434,4.5688;-4.3386,-.0214,4.488;-3.7486,-1.7265,5.6435;-1.8806,-1.607,7.3519;-1.3664,-2.3532,6.7176;-2.2936,-2.1901,8.1971;-.8599,-.5918,7.863;-1.3628,.149,8.5131;-.455,-.0238,7.0051;.2797,-1.2446,8.6443;.8343,-1.9294,7.9739;-.1554,-1.881,9.4377;1.26,-.258,9.2845;1.9907,-.8299,9.885;.7126,.3842,10.0006;2.0134,.6218,8.2877;1.335,1.3025,7.7443;2.7658,1.2462,8.7988;2.5419,.0065,7.5368;-3.9633,-2.9801,5.872;-4.2338,-3.0173,6.9717;-3.0015,-.9751,6.5504;-2.9,.0903,6.3152;-5.3283,1.7716,7.7935;-5.3341,1.3504,6.7728;-5.2487,2.8674,7.6943;-6.3066,1.5464,8.2555;-4.1758,1.2185,8.6309;-3.2235,1.3998,8.104;-4.1074,1.788,9.5745;-4.2964,-.2627,8.9932;-5.1251,-.3904,9.7185;-3.3919,-.6202,9.5137;-4.6343,-1.2359,7.8849;-4.5648,-2.4822,8.1299;-5.4448,-.888,7.21;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262696027771</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">0.001385134857 0.000333632775 0.027524007651 0.008401579672</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">-0.125815836 -0.000476006 0.000016419 0.000297914 0.000748330 0.001382938 0.002153588 0.002748177 0.004289417 0.004578057 0.005275828 0.005482504 0.007186652 0.007699402 0.008364536 0.008969809 0.009679639 0.010211399 0.013438680 0.014509329 0.015436149 0.019580931 0.021604568 0.023039138 0.025778223 0.027477376 0.029008756 0.030712283 0.031131191 0.032440508 0.038398322 0.040411790 0.041276485 0.042654265 0.046202805 0.047899460 0.048777935 0.051340723 0.053482388 0.054119882 0.055009320 0.057705551 0.058046011 0.062941632 0.064051933 0.065705534 0.068100866 0.070539642 0.072315888 0.075759436 0.077822807 0.079054719 0.082619296 0.083403810 0.087428422 0.087701640 0.094753123 0.096503323 0.099752603 0.109092326 0.110392268 0.112715069 0.113738962 0.114540449 0.116719876 0.118549275 0.124983075 0.131457986 0.132786962 0.139093215 0.140322567 0.147434914 0.150794329 0.154179035 0.160174785 0.165079242 0.167784710 0.175160802 0.181314306 0.187700468 0.199464756 0.203338160 0.208518947 0.212590316 0.220454618 0.225417774 0.232758015 0.247088987 0.255868663 0.268171933 0.284895107 0.293709436 0.310174200 0.334557884 0.361744441 0.403322722 0.407407848 0.454978341 0.509437627 0.532792364 0.565597698 0.627900221 0.641217936 0.645098679 0.699463936 0.761399477 0.771503001 0.775933525 0.780189573 0.786617701 0.799091677 0.800988819 0.808358485 0.819691896 0.827642556 0.846137889 0.850430674 0.861008437 0.866564981 0.887706416 0.894228796 0.907320890 0.912553940 0.913061634 0.916570223 0.932104627 0.934493390 0.953999417 0.978280613 1.004103388 1.043853039 1.051357591 1.091295110 1.114291579 1.320553924</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">126</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.69850729" y3="0.26756354" z3="1.66882488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.20857132" y3="0.52888661" z3="0.7261623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.65543179" y3="0.62515266" z3="1.59650348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.19237724" y3="0.83583673" z3="2.4762892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.74653888" y3="-1.23940351" z3="1.9186267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.34742076" y3="-1.7657502" z3="1.03332357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.79914951" y3="-1.56437342" z3="2.01879618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.95910471" y3="-1.70556644" z3="3.14499017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.8928721" y3="-1.4374208" z3="3.02438246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.00282388" y3="-2.8061217" z3="3.21150767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.47404997" y3="-1.12506376" z3="4.47050375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.55089718" y3="-1.3584948" z3="4.57060657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.35570521" y3="-0.02975244" z3="4.48802708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.75943371" y3="-1.73212666" z3="5.64558934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88225138" y3="-1.61404671" z3="7.3470294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.36806752" y3="-2.35919637" z3="6.71126659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.29203078" y3="-2.19670452" z3="8.19272744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.86163526" y3="-0.59805637" z3="7.85763685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.36362984" y3="0.14107428" z3="8.50997895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.45946551" y3="-0.02777366" z3="6.99995852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28135194" y3="-1.24898525" z3="8.63569947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84157132" y3="-1.92501033" z3="7.96100404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.14925202" y3="-1.8934702" z3="9.4241484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.25321978" y3="-0.25898746" z3="9.28392552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.99026357" y3="-0.82813113" z3="9.87822821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.70034738" y3="0.37119793" z3="10.00632634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.99596034" y3="0.63712497" z3="8.29437198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.30962331" y3="1.31575999" z3="7.75901893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.74266203" y3="1.2647922" z3="8.8107234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.52901094" y3="0.03404401" z3="7.53724359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97477591" y3="-2.98663352" z3="5.87586796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.24149457" y3="-3.0217625" z3="6.97767726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.00561263" y3="-0.98154143" z3="6.54926233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.90190376" y3="0.08349917" z3="6.31129753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.31553917" y3="1.7755681" z3="7.79258682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.32915822" y3="1.34865855" z3="6.77455664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.23000729" y3="2.8702429" z3="7.68712173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.29246721" y3="1.55861286" z3="8.26087672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.16229604" y3="1.2199335" z3="8.62702987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.21117408" y3="1.39641274" z3="8.09613902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.08830638" y3="1.79138401" z3="9.56936094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.28782479" y3="-0.25980012" z3="8.99380871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.11517506" y3="-0.38220873" z3="9.72141551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.38338825" y3="-0.61922819" z3="9.51297628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63225665" y3="-1.23456369" z3="7.88881433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.56640867" y3="-2.48120318" z3="8.13659146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.44449009" y3="-0.88503037" z3="7.21654775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" 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 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6985,.2676,1.6688;-5.2086,.5289,.7262;-3.6554,.6252,1.5965;-5.1924,.8358,2.4763;-4.7465,-1.2394,1.9186;-4.3474,-1.7658,1.0333;-5.7991,-1.5644,2.0188;-3.9591,-1.7056,3.145;-2.8929,-1.4374,3.0244;-4.0028,-2.8061,3.2115;-4.474,-1.1251,4.4705;-5.5509,-1.3585,4.5706;-4.3557,-.0298,4.488;-3.7594,-1.7321,5.6456;-1.8823,-1.614,7.347;-1.3681,-2.3592,6.7113;-2.292,-2.1967,8.1927;-.8616,-.5981,7.8576;-1.3636,.1411,8.51;-.4595,-.0278,7;.2814,-1.249,8.6357;.8416,-1.925,7.961;-.1493,-1.8935,9.4241;1.2532,-.259,9.2839;1.9903,-.8281,9.8782;.7003,.3712,10.0063;1.996,.6371,8.2944;1.3096,1.3158,7.759;2.7427,1.2648,8.8107;2.529,.034,7.5372;-3.9748,-2.9866,5.8759;-4.2415,-3.0218,6.9777;-3.0056,-.9815,6.5493;-2.9019,.0835,6.3113;-5.3155,1.7756,7.7926;-5.3292,1.3487,6.7746;-5.23,2.8702,7.6871;-6.2925,1.5586,8.2609;-4.1623,1.2199,8.627;-3.2112,1.3964,8.0961;-4.0883,1.7914,9.5694;-4.2878,-.2598,8.9938;-5.1152,-.3822,9.7214;-3.3834,-.6192,9.513;-4.6323,-1.2346,7.8888;-4.5664,-2.4812,8.1366;-5.4445,-.885,7.2165;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262692687131</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">0.001129004955 0.000278372609 0.036115762213 0.008439415017</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">-0.125819628 -0.000067784 0.000028635 0.000315524 0.000752381 0.001383576 0.002153565 0.002747437 0.004285201 0.004581178 0.005275246 0.005482309 0.007189029 0.007699103 0.008360545 0.008969829 0.009703716 0.010218505 0.013438496 0.014511996 0.015455376 0.019588309 0.021614651 0.023042584 0.025811096 0.027483706 0.029034715 0.030738234 0.031144817 0.032444344 0.038421137 0.040435127 0.041277576 0.042655080 0.046217376 0.047900596 0.048778896 0.051341831 0.053489198 0.054123988 0.055013099 0.057710541 0.058047056 0.062950140 0.064061364 0.065706596 0.068103069 0.070537936 0.072316970 0.075764337 0.077823821 0.079054537 0.082626864 0.083415295 0.087437292 0.087713445 0.094757040 0.096505852 0.099755310 0.109093481 0.110393135 0.112732278 0.113745607 0.114540331 0.116723189 0.118550635 0.124982445 0.131460216 0.132788315 0.139093752 0.140323974 0.147442222 0.150797098 0.154191255 0.160194556 0.165090002 0.167783728 0.175160622 0.181315126 0.187707234 0.199479522 0.203339621 0.208522918 0.212602111 0.220474258 0.225417493 0.232774249 0.247082394 0.255874204 0.268172276 0.284912097 0.293707796 0.310238282 0.334663197 0.361896087 0.403334231 0.407449999 0.454978638 0.509487638 0.532808766 0.565666787 0.627919571 0.641219580 0.645102611 0.699469397 0.761399560 0.771504261 0.775954924 0.780190814 0.786646836 0.799133829 0.800994392 0.808363914 0.819740435 0.827642981 0.846139237 0.850527109 0.861008358 0.866566413 0.887726124 0.894229654 0.907325672 0.912555910 0.913062292 0.916597908 0.932129510 0.934493370 0.954004097 0.978298636 1.004102920 1.043859174 1.051525839 1.091448246 1.114292721 1.320714602</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">127</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.70158198" y3="0.26890019" z3="1.67256237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.21150422" y3="0.52932419" z3="0.72939024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.65851616" y3="0.62666122" z3="1.59958224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.19582882" y3="0.83759339" z3="2.4794995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.74814236" y3="-1.23714499" z3="1.92290577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.34719672" y3="-1.76276313" z3="1.03778018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.80038519" y3="-1.56390061" z3="2.02174829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.96110955" y3="-1.70243086" z3="3.15018517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.89444668" y3="-1.43392017" z3="3.02970896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.00460388" y3="-2.80287264" z3="3.21626728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.47600679" y3="-1.12347867" z3="4.47602739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.55265417" y3="-1.35758585" z3="4.57481944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.35821254" y3="-0.02735598" z3="4.49600961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.75853858" y3="-1.73050298" z3="5.65024348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.8828275" y3="-1.60904277" z3="7.35083896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.36970489" y3="-2.35464983" z3="6.7148942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.29310109" y3="-2.19233087" z3="8.19660598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.86069751" y3="-0.59509345" z3="7.86197838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.3595587" y3="0.13726015" z3="8.52468631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.46536039" y3="-0.0167555" z3="7.00642059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28881013" y3="-1.25247649" z3="8.62576469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84602265" y3="-1.91944578" z3="7.93950001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.13626439" y3="-1.90762735" z3="9.40916997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.26319782" y3="-0.26931914" z3="9.28059259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.00340986" y3="-0.84541698" z3="9.86492611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.71341097" y3="0.3518671" z3="10.01333409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.00105568" y3="0.63970533" z3="8.29840266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.31136894" y3="1.32113973" z3="7.77040424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.7461005" y3="1.26511781" z3="8.81973541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.53575349" y3="0.04652072" z3="7.53413199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97358267" y3="-2.98363961" z3="5.88209759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.23873" y3="-3.01925763" z3="6.98406365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.00638833" y3="-0.97787001" z3="6.5524633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.90440629" y3="0.08674568" z3="6.31358267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.31205725" y3="1.76841691" z3="7.76915272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.31048664" y3="1.33241753" z3="6.75484734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.22548906" y3="2.8621056" z3="7.65499349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.2957574" y3="1.55482343" z3="8.22476095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.17063913" y3="1.22078698" z3="8.6248967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.21174348" y3="1.39661027" z3="8.10785628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.11281144" y3="1.79759526" z3="9.56501537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.29730657" y3="-0.25765073" z3="8.99659462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.12877902" y3="-0.37852217" z3="9.71994317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.39560265" y3="-0.6150702" z3="9.52190753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63517322" y3="-1.23562232" z3="7.89303002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.56296179" y3="-2.4808835" z3="8.14246617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.44845702" y3="-0.89162399" z3="7.21956415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" 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 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.7016,.2689,1.6726;-5.2115,.5293,.7294;-3.6585,.6267,1.5996;-5.1958,.8376,2.4795;-4.7481,-1.2371,1.9229;-4.3472,-1.7628,1.0378;-5.8004,-1.5639,2.0217;-3.9611,-1.7024,3.1502;-2.8944,-1.4339,3.0297;-4.0046,-2.8029,3.2163;-4.476,-1.1235,4.476;-5.5527,-1.3576,4.5748;-4.3582,-.0274,4.496;-3.7585,-1.7305,5.6502;-1.8828,-1.609,7.3508;-1.3697,-2.3546,6.7149;-2.2931,-2.1923,8.1966;-.8607,-.5951,7.862;-1.3596,.1373,8.5247;-.4654,-.0168,7.0064;.2888,-1.2525,8.6258;.846,-1.9194,7.9395;-.1363,-1.9076,9.4092;1.2632,-.2693,9.2806;2.0034,-.8454,9.8649;.7134,.3519,10.0133;2.0011,.6397,8.2984;1.3114,1.3211,7.7704;2.7461,1.2651,8.8197;2.5358,.0465,7.5341;-3.9736,-2.9836,5.8821;-4.2387,-3.0193,6.9841;-3.0064,-.9779,6.5525;-2.9044,.0867,6.3136;-5.3121,1.7684,7.7692;-5.3105,1.3324,6.7548;-5.2255,2.8621,7.655;-6.2958,1.5548,8.2248;-4.1706,1.2208,8.6249;-3.2117,1.3966,8.1079;-4.1128,1.7976,9.565;-4.2973,-.2577,8.9966;-5.1288,-.3785,9.7199;-3.3956,-.6151,9.5219;-4.6352,-1.2356,7.893;-4.563,-2.4809,8.1425;-5.4485,-.8916,7.2196;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262696961321</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">0.001180395516 0.000198183639 0.029739970900 0.008405781194</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">-0.125821690 -0.000329336 0.000124843 0.000309915 0.000745854 0.001375542 0.002156910 0.002751775 0.004285935 0.004581584 0.005275410 0.005481401 0.007192001 0.007707608 0.008371467 0.008969631 0.009734482 0.010212350 0.013460890 0.014512806 0.015496596 0.019593407 0.021615828 0.023040778 0.025820458 0.027482710 0.029046481 0.030751996 0.031151600 0.032451236 0.038436321 0.040459410 0.041278507 0.042655019 0.046224832 0.047906081 0.048779095 0.051342686 0.053491065 0.054127487 0.055018384 0.057713761 0.058044646 0.062954258 0.064068296 0.065701355 0.068105905 0.070541080 0.072317542 0.075775595 0.077828312 0.079055211 0.082637218 0.083414093 0.087431858 0.087719039 0.094756546 0.096506582 0.099758309 0.109093509 0.110394728 0.112736802 0.113750280 0.114540299 0.116725298 0.118549939 0.124982148 0.131460689 0.132789361 0.139095348 0.140324841 0.147451794 0.150807476 0.154193897 0.160189651 0.165088553 0.167785041 0.175160521 0.181315148 0.187715086 0.199501446 0.203353974 0.208523032 0.212603251 0.220480936 0.225422741 0.232776688 0.247078362 0.255876503 0.268171085 0.284950608 0.293716016 0.310312121 0.334710533 0.361949304 0.403335349 0.407472963 0.454979632 0.509536360 0.532820487 0.565691039 0.627918855 0.641220592 0.645104802 0.699473308 0.761399843 0.771506106 0.775960178 0.780197926 0.786650347 0.799136445 0.800994438 0.808365307 0.819749883 0.827644295 0.846139599 0.850564392 0.861008809 0.866577706 0.887737386 0.894227972 0.907325840 0.912557380 0.913065940 0.916611105 0.932130266 0.934496331 0.954014846 0.978300910 1.004102670 1.043869467 1.051600852 1.091494228 1.114299646 1.320885140</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">128</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.71629328" y3="0.26162882" z3="1.663802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.23597786" y3="0.51759014" z3="0.72468613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.67297249" y3="0.61575304" z3="1.57746989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20022871" y3="0.83663503" z3="2.47269992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.76540725" y3="-1.24307578" z3="1.92439692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.37693669" y3="-1.77625725" z3="1.03816397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.81766105" y3="-1.56508087" z3="2.03793593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.96620903" y3="-1.70267368" z3="3.14592908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.90004886" y3="-1.43919208" z3="3.01221561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.01360745" y3="-2.80243418" z3="3.22022442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.46536224" y3="-1.11188848" z3="4.47288554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.54387857" y3="-1.33548205" z3="4.58127579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.33788461" y3="-0.01725208" z3="4.48593603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.7483889" y3="-1.72110827" z3="5.64580506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.87811877" y3="-1.60579728" z3="7.35396719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.36288599" y3="-2.34894112" z3="6.71660845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.29010023" y3="-2.19179259" z3="8.19670564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.85744139" y3="-0.59317045" z3="7.87107138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.35708656" y3="0.13534883" z3="8.5372316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.4624718" y3="-0.01007483" z3="7.01871364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.29247929" y3="-1.25339209" z3="8.63120484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84875851" y3="-1.91795652" z3="7.94197968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.13156687" y3="-1.91086099" z3="9.41247674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.26779645" y3="-0.27311772" z3="9.28863619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.00806263" y3="-0.85144418" z3="9.87013347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.71889873" y3="0.34566844" z3="10.02376235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.00574254" y3="0.63831734" z3="8.30961832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.31641501" y3="1.32209141" z3="7.78475743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.75165779" y3="1.26095553" z3="8.83295743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.53951743" y3="0.04756971" z3="7.54316815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.959588" y3="-2.97745932" z3="5.87077567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.22997207" y3="-3.01764958" z3="6.97215173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.99961822" y3="-0.9716474" z3="6.55469585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.89779311" y3="0.09501189" z3="6.32181739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.31086553" y3="1.76796991" z3="7.76371713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.30016003" y3="1.33661527" z3="6.74730831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.22684645" y3="2.86267132" z3="7.65549017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.29742484" y3="1.54938332" z3="8.21090151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.17422633" y3="1.21973718" z3="8.62560304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.21220574" y3="1.39848335" z3="8.11528721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.1236836" y3="1.79434501" z3="9.56753587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.30095206" y3="-0.25988305" z3="8.99331331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13611833" y3="-0.38322205" z3="9.71184822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40124088" y3="-0.61695792" z3="9.52220469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63229949" y3="-1.23587414" z3="7.88569106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.56045043" y3="-2.48257611" z3="8.13136013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.44283872" y3="-0.89017618" z3="7.20923177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.7163,.2616,1.6638;-5.236,.5176,.7247;-3.673,.6158,1.5775;-5.2002,.8366,2.4727;-4.7654,-1.2431,1.9244;-4.3769,-1.7763,1.0382;-5.8177,-1.5651,2.0379;-3.9662,-1.7027,3.1459;-2.9,-1.4392,3.0122;-4.0136,-2.8024,3.2202;-4.4654,-1.1119,4.4729;-5.5439,-1.3355,4.5813;-4.3379,-.0173,4.4859;-3.7484,-1.7211,5.6458;-1.8781,-1.6058,7.354;-1.3629,-2.3489,6.7166;-2.2901,-2.1918,8.1967;-.8574,-.5932,7.8711;-1.3571,.1353,8.5372;-.4625,-.0101,7.0187;.2925,-1.2534,8.6312;.8488,-1.918,7.942;-.1316,-1.9109,9.4125;1.2678,-.2731,9.2886;2.0081,-.8514,9.8701;.7189,.3457,10.0238;2.0057,.6383,8.3096;1.3164,1.3221,7.7848;2.7517,1.261,8.833;2.5395,.0476,7.5432;-3.9596,-2.9775,5.8708;-4.23,-3.0176,6.9722;-2.9996,-.9716,6.5547;-2.8978,.095,6.3218;-5.3109,1.768,7.7637;-5.3002,1.3366,6.7473;-5.2268,2.8627,7.6555;-6.2974,1.5494,8.2109;-4.1742,1.2197,8.6256;-3.2122,1.3985,8.1153;-4.1237,1.7943,9.5675;-4.301,-.2599,8.9933;-5.1361,-.3832,9.7118;-3.4012,-.617,9.5222;-4.6323,-1.2359,7.8857;-4.5605,-2.4826,8.1314;-5.4428,-.8902,7.2092;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262696213846</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">0.001353938904 0.000259842133 0.028475133760 0.008407230965</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">-0.125821008 -0.000016137 0.000076035 0.000335161 0.000750488 0.001371684 0.002155550 0.002764116 0.004289038 0.004580846 0.005275189 0.005482031 0.007190914 0.007709339 0.008379665 0.008970625 0.009755966 0.010212406 0.013470350 0.014512013 0.015525477 0.019590889 0.021616850 0.023037689 0.025831282 0.027484543 0.029056273 0.030766023 0.031156675 0.032453733 0.038439010 0.040458091 0.041278744 0.042654757 0.046227680 0.047905597 0.048781943 0.051345987 0.053494123 0.054128477 0.055018628 0.057712698 0.058043640 0.062954223 0.064069027 0.065704847 0.068104230 0.070542125 0.072318089 0.075778480 0.077831413 0.079055305 0.082641869 0.083411377 0.087429838 0.087722006 0.094755262 0.096505425 0.099761624 0.109092981 0.110396965 0.112746958 0.113751776 0.114540135 0.116717870 0.118549732 0.124983100 0.131460060 0.132791134 0.139095509 0.140327250 0.147460105 0.150807924 0.154195973 0.160190956 0.165095198 0.167785328 0.175163278 0.181314172 0.187723282 0.199503081 0.203367941 0.208526966 0.212599834 0.220498900 0.225437491 0.232767526 0.247069814 0.255876889 0.268161218 0.285019376 0.293711281 0.310353729 0.334720078 0.362055392 0.403336015 0.407503850 0.454980270 0.509572764 0.532819676 0.565707762 0.627937409 0.641217975 0.645104640 0.699469321 0.761400224 0.771507860 0.775965895 0.780202805 0.786659396 0.799131346 0.801000822 0.808367441 0.819760556 0.827647587 0.846140637 0.850582150 0.861018579 0.866583072 0.887743302 0.894226099 0.907324813 0.912556100 0.913066136 0.916607059 0.932133203 0.934502179 0.954013650 0.978310360 1.004101117 1.043866607 1.051707590 1.091610275 1.114305360 1.321059184</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">129</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.72425314" y3="0.25803313" z3="1.65761516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.24941344" y3="0.51093461" z3="0.72080469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.68197408" y3="0.61373813" z3="1.56467721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20433799" y3="0.83440133" z3="2.46776474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.77019572" y3="-1.24576411" z3="1.92245574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.3875205" y3="-1.78169558" z3="1.03547479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.82178975" y3="-1.56734735" z3="2.04351537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.96423405" y3="-1.70216096" z3="3.14059854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.89861263" y3="-1.43959016" z3="2.99995973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.01134093" y3="-2.80183844" z3="3.21894994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.455616" y3="-1.10673544" z3="4.468187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.53502913" y3="-1.32356088" z3="4.57912492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.32162031" y3="-0.01239446" z3="4.47996865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.73871003" y3="-1.71725904" z3="5.64103029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.87501133" y3="-1.60068393" z3="7.35440287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.35854644" y3="-2.34440253" z3="6.71915662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.28938885" y3="-2.18630207" z3="8.1963021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.85536064" y3="-0.58812823" z3="7.87350265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.35769678" y3="0.14442329" z3="8.53326397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.45333386" y3="-0.00982306" z3="7.02100315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28767341" y3="-1.24804955" z3="8.64451342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.84090549" y3="-1.92409422" z3="7.96440648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.14390185" y3="-1.89412686" z3="9.43152786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.26915042" y3="-0.26830946" z3="9.29356594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.002252" y3="-0.84617527" z3="9.88482114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.72364318" y3="0.36440847" z3="10.01900738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.01853029" y3="0.62430765" z3="8.30564636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.33772863" y3="1.31020205" z3="7.77222868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.77091939" y3="1.24405626" z3="8.82309722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.54616608" y3="0.01909457" z3="7.54646284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.95095835" y3="-2.97216955" z3="5.8653499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.22475567" y3="-3.01322216" z3="6.96527497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.99433869" y3="-0.96742666" z3="6.55185998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.89325389" y3="0.09823651" z3="6.31941145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.32383717" y3="1.76682769" z3="7.77555319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.31507948" y3="1.34307518" z3="6.75620879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.24554558" y3="2.8623845" z3="7.67479076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.3074964" y3="1.54029251" z3="8.22487546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.18129186" y3="1.21823153" z3="8.62900306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.22255898" y3="1.40157808" z3="8.11479959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.12739008" y3="1.78875061" z3="9.57284876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.30228998" y3="-0.26310742" z3="8.99058566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13580733" y3="-0.39235383" z3="9.71004255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40089064" y3="-0.6196442" z3="9.51695355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63150053" y3="-1.23561189" z3="7.87944198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.5588497" y3="-2.48220424" z3="8.12285635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.44072112" y3="-0.88945724" z3="7.2024604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" 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 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 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 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.7243,.258,1.6576;-5.2494,.5109,.7208;-3.682,.6137,1.5647;-5.2043,.8344,2.4678;-4.7702,-1.2458,1.9225;-4.3875,-1.7817,1.0355;-5.8218,-1.5673,2.0435;-3.9642,-1.7022,3.1406;-2.8986,-1.4396,3;-4.0113,-2.8018,3.2189;-4.4556,-1.1067,4.4682;-5.535,-1.3236,4.5791;-4.3216,-.0124,4.48;-3.7387,-1.7173,5.641;-1.875,-1.6007,7.3544;-1.3585,-2.3444,6.7192;-2.2894,-2.1863,8.1963;-.8554,-.5881,7.8735;-1.3577,.1444,8.5333;-.4533,-.0098,7.021;.2877,-1.248,8.6445;.8409,-1.9241,7.9644;-.1439,-1.8941,9.4315;1.2692,-.2683,9.2936;2.0023,-.8462,9.8848;.7236,.3644,10.019;2.0185,.6243,8.3056;1.3377,1.3102,7.7722;2.7709,1.2441,8.8231;2.5462,.0191,7.5465;-3.951,-2.9722,5.8653;-4.2248,-3.0132,6.9653;-2.9943,-.9674,6.5519;-2.8933,.0982,6.3194;-5.3238,1.7668,7.7756;-5.3151,1.3431,6.7562;-5.2455,2.8624,7.6748;-6.3075,1.5403,8.2249;-4.1813,1.2182,8.629;-3.2226,1.4016,8.1148;-4.1274,1.7888,9.5728;-4.3023,-.2631,8.9906;-5.1358,-.3924,9.71;-3.4009,-.6196,9.517;-4.6315,-1.2356,7.8794;-4.5588,-2.4822,8.1229;-5.4407,-.8895,7.2025;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262698282134</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">0.001235880233 0.000207238892 0.031591264803 0.008480968974</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">-0.125818217 -0.000278692 -0.000062279 0.000143232 0.000755748 0.001188730 0.002184167 0.002847352 0.004097758 0.004583574 0.005268648 0.005436956 0.007127191 0.007664340 0.008394980 0.008959211 0.009787304 0.010212128 0.013501395 0.014508286 0.015613491 0.019575430 0.021645559 0.023011248 0.025763574 0.027459707 0.029078157 0.030748544 0.031146801 0.032448276 0.038433775 0.040408558 0.041284449 0.042658512 0.046223827 0.047901894 0.048806917 0.051364452 0.053486948 0.054129849 0.054992486 0.057707605 0.058044695 0.062968577 0.064076517 0.065685875 0.068110968 0.070535393 0.072306933 0.075766805 0.077845032 0.079055982 0.082652896 0.083419289 0.087440694 0.087721394 0.094759200 0.096510312 0.099769621 0.109095138 0.110405854 0.112749753 0.113751228 0.114519956 0.116702560 0.118551545 0.124979374 0.131445519 0.132788903 0.139089636 0.140341597 0.147488352 0.150762647 0.154185457 0.160169607 0.165168963 0.167790298 0.175163451 0.181336050 0.187728390 0.199498383 0.203354657 0.208536384 0.212589052 0.220478868 0.225405211 0.232752496 0.247053335 0.255871166 0.268154934 0.285107542 0.293703535 0.310378934 0.334724919 0.362126757 0.403352272 0.407528996 0.454979875 0.509630148 0.532919673 0.565708391 0.627981058 0.641211908 0.645103011 0.699472475 0.761399560 0.771511795 0.775971845 0.780205831 0.786644060 0.799119002 0.801007507 0.808368220 0.819759333 0.827652581 0.846142018 0.850575876 0.861009010 0.866583864 0.887738920 0.894156671 0.907333199 0.912553084 0.913003807 0.916557285 0.932099895 0.934514612 0.953882775 0.978269871 1.004089173 1.043835563 1.051701036 1.091648427 1.114323109 1.321246241</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">130</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.71608601" y3="0.2624067" z3="1.66216725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.23618405" y3="0.51421647" z3="0.72220068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.67562458" y3="0.62575704" z3="1.57784473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20642758" y3="0.83314853" z3="2.47027389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.75289387" y3="-1.24245612" z3="1.92263129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.3596438" y3="-1.77287098" z3="1.03702063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.80267608" y3="-1.57257427" z3="2.03548019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.95226844" y3="-1.69577976" z3="3.14548747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.88767054" y3="-1.42499892" z3="3.01304943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.9919368" y3="-2.79585219" z3="3.22045892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.45739038" y3="-1.10733969" z3="4.47115138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.53597939" y3="-1.33242188" z3="4.5748914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.33156931" y3="-0.01235961" z3="4.48617853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.74381599" y3="-1.71665278" z3="5.6462285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88181968" y3="-1.59950323" z3="7.3619856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.36786907" y3="-2.34612946" z3="6.72781274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2952307" y3="-2.18196927" z3="8.20665599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.859615" y3="-0.58669263" z3="7.8752266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.35906237" y3="0.14830303" z3="8.53451359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.45991301" y3="-0.01138141" z3="7.01981797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28524848" y3="-1.24592264" z3="8.64390516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.83220904" y3="-1.92840323" z3="7.96478054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.14419495" y3="-1.88525056" z3="9.4374471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.2741652" y3="-0.26576113" z3="9.28088687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.00713489" y3="-0.84236284" z3="9.87328414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.7348809" y3="0.3755231" z3="10.00373196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.02368663" y3="0.61490549" z3="8.28254087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.34406082" y3="1.29966479" z3="7.74630734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.7811359" y3="1.23535007" z3="8.79150595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.54552529" y3="0.00084044" z3="7.52610743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.95365515" y3="-2.97293655" z3="5.86894437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.22780006" y3="-3.0160411" z3="6.96900868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.00161084" y3="-0.9666782" z3="6.55948973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.90183284" y3="0.1003396" z3="6.32871572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.32898777" y3="1.76343425" z3="7.77391091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.3154622" y3="1.33931174" z3="6.75487236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.252113" y3="2.85898014" z3="7.67312554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.31417735" y3="1.53543172" z3="8.21909033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.18927788" y3="1.21685614" z3="8.63282939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.22770513" y3="1.4016858" z3="8.12265691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.14060066" y3="1.78809192" z3="9.57757426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.31049405" y3="-0.26447225" z3="8.99557582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14511166" y3="-0.39313501" z3="9.71393676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40957198" y3="-0.61976182" z3="9.52372987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.63777944" y3="-1.23803932" z3="7.88470827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.56383099" y3="-2.48457255" z3="8.12802984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.44764859" y3="-0.89259028" z3="7.20757893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" 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 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.7161,.2624,1.6622;-5.2362,.5142,.7222;-3.6756,.6258,1.5778;-5.2064,.8331,2.4703;-4.7529,-1.2425,1.9226;-4.3596,-1.7729,1.037;-5.8027,-1.5726,2.0355;-3.9523,-1.6958,3.1455;-2.8877,-1.425,3.013;-3.9919,-2.7959,3.2205;-4.4574,-1.1073,4.4712;-5.536,-1.3324,4.5749;-4.3316,-.0124,4.4862;-3.7438,-1.7167,5.6462;-1.8818,-1.5995,7.362;-1.3679,-2.3461,6.7278;-2.2952,-2.182,8.2067;-.8596,-.5867,7.8752;-1.3591,.1483,8.5345;-.4599,-.0114,7.0198;.2852,-1.2459,8.6439;.8322,-1.9284,7.9648;-.1442,-1.8853,9.4374;1.2742,-.2658,9.2809;2.0071,-.8424,9.8733;.7349,.3755,10.0037;2.0237,.6149,8.2825;1.3441,1.2997,7.7463;2.7811,1.2354,8.7915;2.5455,.0008,7.5261;-3.9537,-2.9729,5.8689;-4.2278,-3.016,6.969;-3.0016,-.9667,6.5595;-2.9018,.1003,6.3287;-5.329,1.7634,7.7739;-5.3155,1.3393,6.7549;-5.2521,2.859,7.6731;-6.3142,1.5354,8.2191;-4.1893,1.2169,8.6328;-3.2277,1.4017,8.1227;-4.1406,1.7881,9.5776;-4.3105,-.2645,8.9956;-5.1451,-.3931,9.7139;-3.4096,-.6198,9.5237;-4.6378,-1.238,7.8847;-4.5638,-2.4846,8.128;-5.4476,-.8926,7.2076;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262699467513</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">0.001132707888 0.000190909572 0.028912559783 0.008443995794</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">-0.125820097 -0.000137903 0.000082602 0.000224151 0.000771131 0.001172258 0.002204628 0.002852862 0.004083065 0.004556326 0.005260307 0.005435714 0.007111294 0.007661054 0.008372333 0.008937128 0.009790911 0.010208661 0.013505114 0.014498985 0.015623575 0.019601744 0.021688418 0.023019877 0.025778869 0.027483781 0.029089196 0.030754256 0.031177976 0.032461128 0.038435504 0.040411787 0.041288423 0.042682799 0.046223061 0.047904217 0.048812079 0.051367746 0.053486501 0.054151177 0.054994603 0.057715438 0.058057995 0.062969161 0.064085221 0.065694027 0.068119689 0.070545363 0.072307740 0.075767922 0.077852379 0.079064434 0.082662824 0.083421839 0.087438046 0.087720236 0.094761588 0.096511843 0.099773813 0.109108809 0.110407273 0.112751940 0.113755106 0.114526152 0.116712958 0.118554159 0.124984493 0.131457654 0.132789864 0.139090709 0.140341812 0.147493158 0.150762190 0.154187157 0.160167858 0.165321011 0.167811423 0.175173855 0.181423482 0.187726713 0.199506862 0.203357952 0.208549918 0.212590150 0.220479566 0.225406734 0.232763770 0.247065218 0.255890367 0.268169454 0.285128494 0.293739409 0.310441250 0.334759920 0.362165965 0.403367717 0.407549027 0.454980626 0.509663673 0.533606390 0.565712272 0.628094723 0.641267665 0.645126437 0.699481147 0.761401243 0.771518129 0.775986687 0.780218295 0.786644290 0.799129040 0.801144872 0.808381822 0.819773165 0.827668379 0.846145635 0.850581530 0.861054172 0.866593525 0.887739016 0.894176112 0.907406309 0.912589434 0.913008745 0.916567595 0.932100106 0.934541200 0.953892525 0.978270143 1.004097731 1.043858524 1.051712693 1.091753128 1.114536308 1.321458426</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">131</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.70152405" y3="0.27046265" z3="1.67265583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.21223079" y3="0.52596908" z3="0.72849736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.66145812" y3="0.63729863" z3="1.60142085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20209192" y3="0.834863" z3="2.47885841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.73655839" y3="-1.2361487" z3="1.92330961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.33073124" y3="-1.75950627" z3="1.03880672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.7867104" y3="-1.57051915" z3="2.02108574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.9477482" y3="-1.69505691" z3="3.15175704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.88280235" y3="-1.41907178" z3="3.03281358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.98379903" y3="-2.79594289" z3="3.21864682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.46886054" y3="-1.11838769" z3="4.47676502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.545386" y3="-1.35527834" z3="4.57170421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.3534959" y3="-0.02196154" z3="4.4980006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.75486041" y3="-1.72517969" z3="5.65313125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88675748" y3="-1.6038978" z3="7.3617688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.3749748" y3="-2.35280465" z3="6.72884367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.29805154" y3="-2.18316494" z3="8.20943978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.86255577" y3="-0.59014198" z3="7.86955407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.35947272" y3="0.14469187" z3="8.53104785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.46707247" y3="-0.01462341" z3="7.01204895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28654926" y3="-1.24794029" z3="8.63330913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.83359687" y3="-1.92677173" z3="7.95094824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.13853415" y3="-1.89082254" z3="9.42630594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.27390474" y3="-0.26639217" z3="9.27052041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.01034585" y3="-0.84211794" z3="9.85966877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.73430409" y3="0.37071395" z3="9.99646538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.01770667" y3="0.62017689" z3="8.27310868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.33400161" y3="1.30263541" z3="7.73903022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.77265309" y3="1.24323672" z3="8.78285523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.54147657" y3="0.01051872" z3="7.51491993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96742966" y3="-2.97951957" z3="5.88124678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.23662946" y3="-3.01785982" z3="6.98171203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.00824276" y3="-0.97293725" z3="6.56027783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.90715641" y3="0.09178069" z3="6.32366178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.32786542" y3="1.7638977" z3="7.77066213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.31697938" y3="1.33249715" z3="6.75443475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.24705354" y3="2.8585361" z3="7.66196883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.31327307" y3="1.54259493" z3="8.21876493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.1885878" y3="1.21912564" z3="8.63096665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.22833018" y3="1.39889031" z3="8.1186923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.13711078" y3="1.79471483" z3="9.57164599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.31111474" y3="-0.26048134" z3="8.99935606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14460211" y3="-0.38601769" z3="9.71963543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40969986" y3="-0.61562092" z3="9.5266503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.64189645" y3="-1.23747233" z3="7.89258517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.5673215" y3="-2.48319499" z3="8.13971278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45305336" y3="-0.89443268" z3="7.21608999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" 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 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.7015,.2705,1.6727;-5.2122,.526,.7285;-3.6615,.6373,1.6014;-5.2021,.8349,2.4789;-4.7366,-1.2361,1.9233;-4.3307,-1.7595,1.0388;-5.7867,-1.5705,2.0211;-3.9477,-1.6951,3.1518;-2.8828,-1.4191,3.0328;-3.9838,-2.7959,3.2186;-4.4689,-1.1184,4.4768;-5.5454,-1.3553,4.5717;-4.3535,-.022,4.498;-3.7549,-1.7252,5.6531;-1.8868,-1.6039,7.3618;-1.375,-2.3528,6.7288;-2.2981,-2.1832,8.2094;-.8626,-.5901,7.8696;-1.3595,.1447,8.531;-.4671,-.0146,7.012;.2865,-1.2479,8.6333;.8336,-1.9268,7.9509;-.1385,-1.8908,9.4263;1.2739,-.2664,9.2705;2.0103,-.8421,9.8597;.7343,.3707,9.9965;2.0177,.6202,8.2731;1.334,1.3026,7.739;2.7727,1.2432,8.7829;2.5415,.0105,7.5149;-3.9674,-2.9795,5.8812;-4.2366,-3.0179,6.9817;-3.0082,-.9729,6.5603;-2.9072,.0918,6.3237;-5.3279,1.7639,7.7707;-5.317,1.3325,6.7544;-5.2471,2.8585,7.662;-6.3133,1.5426,8.2188;-4.1886,1.2191,8.631;-3.2283,1.3989,8.1187;-4.1371,1.7947,9.5716;-4.3111,-.2605,8.9994;-5.1446,-.386,9.7196;-3.4097,-.6156,9.5267;-4.6419,-1.2375,7.8926;-4.5673,-2.4832,8.1397;-5.4531,-.8944,7.2161;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262700538280</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">0.000892786884 0.000194337310 0.026533939459 0.008042208766</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">-0.125825031 -0.000071974 0.000048517 0.000267024 0.000749634 0.001171980 0.002195314 0.002861753 0.004052740 0.004556873 0.005260198 0.005442386 0.007115768 0.007660766 0.008413764 0.008940757 0.009802542 0.010204298 0.013513281 0.014494271 0.015725786 0.019601824 0.021716498 0.023026126 0.025786032 0.027487701 0.029089940 0.030765062 0.031209461 0.032467428 0.038442562 0.040421913 0.041291625 0.042691821 0.046233213 0.047904864 0.048828790 0.051369752 0.053487594 0.054159284 0.054996738 0.057716973 0.058060521 0.062984463 0.064092157 0.065688609 0.068124721 0.070544836 0.072308368 0.075769476 0.077855729 0.079066060 0.082668254 0.083421502 0.087433457 0.087723236 0.094762170 0.096513133 0.099774057 0.109118316 0.110407998 0.112768976 0.113757891 0.114526873 0.116718064 0.118555628 0.124983192 0.131455449 0.132790666 0.139089883 0.140340115 0.147503570 0.150758285 0.154189595 0.160167393 0.165348412 0.167812152 0.175179269 0.181442650 0.187734275 0.199503026 0.203352430 0.208570946 0.212595371 0.220479573 0.225405676 0.232777845 0.247081326 0.255894397 0.268185114 0.285199145 0.293742637 0.310433466 0.334792973 0.362251995 0.403367522 0.407576910 0.454983539 0.509677421 0.533660226 0.565717471 0.628139202 0.641268561 0.645137867 0.699488896 0.761401751 0.771519378 0.775987137 0.780218933 0.786645505 0.799156364 0.801220889 0.808384110 0.819779663 0.827670709 0.846159568 0.850595180 0.861075403 0.866609502 0.887745362 0.894181951 0.907414761 0.912597123 0.913016830 0.916584704 0.932095777 0.934591271 0.953888698 0.978269444 1.004110452 1.043861381 1.051715899 1.091814107 1.114551250 1.321526727</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">132</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.69094569" y3="0.27576463" z3="1.68216526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.19430652" y3="0.53333497" z3="0.73462193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.65160694" y3="0.64736267" z3="1.62174867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20129577" y3="0.83453639" z3="2.48634955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.72058748" y3="-1.23184547" z3="1.92595596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.3041973" y3="-1.74853579" z3="1.0425767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.76945018" y3="-1.57284639" z3="2.01347189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.93950658" y3="-1.69131747" z3="3.15941318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.87504391" y3="-1.40880256" z3="3.05106678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.96996114" y3="-2.79250911" z3="3.22047153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.47545657" y3="-1.12346662" z3="4.48225381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.55080879" y3="-1.37000919" z3="4.56912629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.36959825" y3="-0.02645336" z3="4.50803849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.76322989" y3="-1.72890181" z3="5.65991142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.89298248" y3="-1.60678633" z3="7.36651219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.38359586" y3="-2.35741733" z3="6.73323672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.30299011" y3="-2.18456202" z3="8.21634354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.86610041" y3="-0.59314449" z3="7.8689385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.35918944" y3="0.14121817" z3="8.53372235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.47625324" y3="-0.0173583" z3="7.0093064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28823659" y3="-1.25141411" z3="8.62454199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.83279447" y3="-1.92738128" z3="7.93690311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.1314439" y3="-1.89736096" z3="9.41817969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.27768258" y3="-0.269965" z3="9.25886226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.02055584" y3="-0.84675897" z3="9.83898569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.74175246" y3="0.36189383" z3="9.99266768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.01085613" y3="0.6238535" z3="8.25971988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.32039579" y3="1.30615335" z3="7.73418586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.76741448" y3="1.24742501" z3="8.76617207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.53135945" y3="0.01941854" z3="7.49450026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97388183" y3="-2.98439912" z3="5.88860647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.24224911" y3="-3.02224955" z3="6.98977205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01592289" y3="-0.97601623" z3="6.56667632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.91587627" y3="0.09085149" z3="6.33172882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.32561709" y3="1.76340332" z3="7.7615565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.31125994" y3="1.32837672" z3="6.74672708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.24399776" y3="2.85815953" z3="7.64988042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.31280458" y3="1.54390464" z3="8.20704812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.19016867" y3="1.2206516" z3="8.62832964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.22685186" y3="1.399072" z3="8.1199382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.1433885" y3="1.79917841" z3="9.56822676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.31529505" y3="-0.25754966" z3="9.00215645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14950064" y3="-0.37836561" z3="9.72203699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.41470969" y3="-0.61150629" z3="9.53166225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.64686257" y3="-1.23831396" z3="7.89899597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.57260452" y3="-2.48379291" z3="8.14916958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45899042" y3="-0.89619155" z3="7.22289054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" 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 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6909,.2758,1.6822;-5.1943,.5333,.7346;-3.6516,.6474,1.6217;-5.2013,.8345,2.4863;-4.7206,-1.2318,1.926;-4.3042,-1.7485,1.0426;-5.7695,-1.5728,2.0135;-3.9395,-1.6913,3.1594;-2.875,-1.4088,3.0511;-3.97,-2.7925,3.2205;-4.4755,-1.1235,4.4823;-5.5508,-1.37,4.5691;-4.3696,-.0265,4.508;-3.7632,-1.7289,5.6599;-1.893,-1.6068,7.3665;-1.3836,-2.3574,6.7332;-2.303,-2.1846,8.2163;-.8661,-.5931,7.8689;-1.3592,.1412,8.5337;-.4763,-.0174,7.0093;.2882,-1.2514,8.6245;.8328,-1.9274,7.9369;-.1314,-1.8974,9.4182;1.2777,-.27,9.2589;2.0206,-.8468,9.839;.7418,.3619,9.9927;2.0109,.6239,8.2597;1.3204,1.3062,7.7342;2.7674,1.2474,8.7662;2.5314,.0194,7.4945;-3.9739,-2.9844,5.8886;-4.2422,-3.0222,6.9898;-3.0159,-.976,6.5667;-2.9159,.0909,6.3317;-5.3256,1.7634,7.7616;-5.3113,1.3284,6.7467;-5.244,2.8582,7.6499;-6.3128,1.5439,8.207;-4.1902,1.2207,8.6283;-3.2269,1.3991,8.1199;-4.1434,1.7992,9.5682;-4.3153,-.2575,9.0022;-5.1495,-.3784,9.722;-3.4147,-.6115,9.5317;-4.6469,-1.2383,7.899;-4.5726,-2.4838,8.1492;-5.459,-.8962,7.2229;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262696770553</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">0.001014582770 0.000238377659 0.028925028858 0.008439419994</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">-0.125826895 -0.000165347 0.000090590 0.000294606 0.000749425 0.001168174 0.002196927 0.002866168 0.004051180 0.004559307 0.005262806 0.005456631 0.007127209 0.007661530 0.008422374 0.008954182 0.009823464 0.010202482 0.013530730 0.014497395 0.015782782 0.019607967 0.021725958 0.023027783 0.025788687 0.027490995 0.029093919 0.030767975 0.031220570 0.032472127 0.038444293 0.040433164 0.041293585 0.042696161 0.046238581 0.047906123 0.048854065 0.051374827 0.053487773 0.054162315 0.054997773 0.057719105 0.058060340 0.062996435 0.064093258 0.065692618 0.068126648 0.070549628 0.072312593 0.075771641 0.077855606 0.079066040 0.082679589 0.083425853 0.087434811 0.087723996 0.094766249 0.096514784 0.099775075 0.109122473 0.110408934 0.112790338 0.113766048 0.114527549 0.116725276 0.118556314 0.124982078 0.131456913 0.132796004 0.139090135 0.140340802 0.147508509 0.150760507 0.154191256 0.160167656 0.165356260 0.167815840 0.175182545 0.181448673 0.187745775 0.199504979 0.203357272 0.208590435 0.212603982 0.220485425 0.225414058 0.232786581 0.247115373 0.255896076 0.268193534 0.285282329 0.293779394 0.310435529 0.334803904 0.362302400 0.403374416 0.407589848 0.454984386 0.509689700 0.533667010 0.565719083 0.628156706 0.641269795 0.645142484 0.699492835 0.761403029 0.771523655 0.775989828 0.780219078 0.786650902 0.799170654 0.801273385 0.808385216 0.819782093 0.827671086 0.846168905 0.850595308 0.861099391 0.866636375 0.887747281 0.894192092 0.907416139 0.912598420 0.913022685 0.916593743 0.932101093 0.934651997 0.953903469 0.978271856 1.004119047 1.043883086 1.051716295 1.091856059 1.114553687 1.321613110</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">133</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.67703176" y3="0.28255344" z3="1.68943756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.17244279" y3="0.54321445" z3="0.73847117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.63919165" y3="0.65941915" z3="1.64132507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.19759269" y3="0.83432142" z3="2.49174622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.70272656" y3="-1.22700373" z3="1.92407982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.27527227" y3="-1.73715612" z3="1.04188333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.75126534" y3="-1.57259439" z3="1.99876309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.93167537" y3="-1.69091867" z3="3.16197568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.8677744" y3="-1.40215602" z3="3.06511836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.95689698" y3="-2.79282982" z3="3.21670367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.48223447" y3="-1.13382877" z3="4.48389867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.55528793" y3="-1.39096657" z3="4.56288737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.38587907" y3="-0.03575421" z3="4.51391366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.77127761" y3="-1.73634411" z3="5.66380009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.89750731" y3="-1.60960015" z3="7.36627568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.38970651" y3="-2.36313988" z3="6.73564856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.30596162" y3="-2.18286427" z3="8.21927131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.86962679" y3="-0.59404496" z3="7.86296734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.36207985" y3="0.14426572" z3="8.52405565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.47944591" y3="-0.02291265" z3="7.00019745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28401895" y3="-1.24862495" z3="8.62221562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.826952" y3="-1.93013906" z3="7.93919237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.13597703" y3="-1.88843692" z3="9.42037481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.27492167" y3="-0.26408703" z3="9.24937467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.01565714" y3="-0.83706592" z3="9.83556824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.73971718" y3="0.37526867" z3="9.97660897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.01153026" y3="0.61959486" z3="8.24389616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.32401604" y3="1.30045146" z3="7.71265922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.77009581" y3="1.24438347" z3="8.74637425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.52988931" y3="0.00765009" z3="7.48376497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.98561471" y3="-2.98940627" z3="5.89745973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.25066918" y3="-3.02319011" z3="6.99815054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.02120829" y3="-0.98126434" z3="6.56587673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.91963608" y3="0.08167466" z3="6.32368642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.33290202" y3="1.76498195" z3="7.7723734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.32845576" y3="1.32822278" z3="6.75840536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.24948825" y3="2.85869657" z3="7.65745623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.31668352" y3="1.54867929" z3="8.22654709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.19095805" y3="1.22168296" z3="8.63006047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.23252621" y3="1.39785876" z3="8.11324088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.13449248" y3="1.80073312" z3="9.56831994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.31470118" y3="-0.2561452" z3="9.00487906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14578871" y3="-0.37761262" z3="9.72866451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.41195864" y3="-0.61043915" z3="9.53057189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.65083587" y3="-1.23756475" z3="7.90329386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.57784053" y3="-2.48213691" z3="8.15606556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46366898" y3="-0.89608799" z3="7.22785114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" 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 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.677,.2826,1.6894;-5.1724,.5432,.7385;-3.6392,.6594,1.6413;-5.1976,.8343,2.4917;-4.7027,-1.227,1.9241;-4.2753,-1.7372,1.0419;-5.7513,-1.5726,1.9988;-3.9317,-1.6909,3.162;-2.8678,-1.4022,3.0651;-3.9569,-2.7928,3.2167;-4.4822,-1.1338,4.4839;-5.5553,-1.391,4.5629;-4.3859,-.0358,4.5139;-3.7713,-1.7363,5.6638;-1.8975,-1.6096,7.3663;-1.3897,-2.3631,6.7356;-2.306,-2.1829,8.2193;-.8696,-.594,7.863;-1.3621,.1443,8.5241;-.4794,-.0229,7.0002;.284,-1.2486,8.6222;.827,-1.9301,7.9392;-.136,-1.8884,9.4204;1.2749,-.2641,9.2494;2.0157,-.8371,9.8356;.7397,.3753,9.9766;2.0115,.6196,8.2439;1.324,1.3005,7.7127;2.7701,1.2444,8.7464;2.5299,.0077,7.4838;-3.9856,-2.9894,5.8975;-4.2507,-3.0232,6.9982;-3.0212,-.9813,6.5659;-2.9196,.0817,6.3237;-5.3329,1.765,7.7724;-5.3285,1.3282,6.7584;-5.2495,2.8587,7.6575;-6.3167,1.5487,8.2265;-4.191,1.2217,8.6301;-3.2325,1.3979,8.1132;-4.1345,1.8007,9.5683;-4.3147,-.2561,9.0049;-5.1458,-.3776,9.7287;-3.412,-.6104,9.5306;-4.6508,-1.2376,7.9033;-4.5778,-2.4821,8.1561;-5.4637,-.8961,7.2279;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262696235415</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">0.001151343922 0.000251309314 0.028419042535 0.008404430465</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">-0.125829014 -0.000137478 0.000103452 0.000261943 0.000750703 0.001168217 0.002200268 0.002867247 0.004050264 0.004560611 0.005264271 0.005478433 0.007139236 0.007663217 0.008443830 0.008962127 0.009835732 0.010205231 0.013549664 0.014502522 0.015838346 0.019618807 0.021732140 0.023031763 0.025794653 0.027491183 0.029105182 0.030767420 0.031226106 0.032476833 0.038446190 0.040445813 0.041297781 0.042700755 0.046243997 0.047909498 0.048888463 0.051381631 0.053489060 0.054164003 0.054998607 0.057719195 0.058061218 0.063006220 0.064094418 0.065696708 0.068129290 0.070556359 0.072313144 0.075772086 0.077856964 0.079066427 0.082694036 0.083433736 0.087437853 0.087725895 0.094771282 0.096516697 0.099776548 0.109125660 0.110410072 0.112806231 0.113769663 0.114528329 0.116733948 0.118557728 0.124981872 0.131463582 0.132803166 0.139090016 0.140342998 0.147514099 0.150761217 0.154196163 0.160168402 0.165361417 0.167818810 0.175185585 0.181456680 0.187753767 0.199511383 0.203356582 0.208611843 0.212606834 0.220498033 0.225412380 0.232794322 0.247164977 0.255894585 0.268220529 0.285364780 0.293806727 0.310438447 0.334822133 0.362316588 0.403377250 0.407622068 0.454984880 0.509717659 0.533670853 0.565723802 0.628198413 0.641274856 0.645146558 0.699501546 0.761404470 0.771527889 0.775991817 0.780219180 0.786653851 0.799196475 0.801308644 0.808385150 0.819782175 0.827672771 0.846189379 0.850603160 0.861118480 0.866658933 0.887755037 0.894211102 0.907417203 0.912605501 0.913054910 0.916601080 0.932106697 0.934711330 0.953932987 0.978272297 1.004146498 1.043885435 1.051719302 1.091856958 1.114556701 1.321727523</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">134</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.67380807" y3="0.28289229" z3="1.68959695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.16725018" y3="0.54420941" z3="0.73798289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.63666583" y3="0.66258369" z3="1.64527317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.19807269" y3="0.8319331" z3="2.49139452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.69539366" y3="-1.22670913" z3="1.92171439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.26538094" y3="-1.73392158" z3="1.03961779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.74258215" y3="-1.57555805" z3="1.99464541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.9252896" y3="-1.68971373" z3="3.16061005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.86186509" y3="-1.3988327" z3="3.06648089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.94805731" y3="-2.79163792" z3="3.21347077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.48021046" y3="-1.13449075" z3="4.48065278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.55330239" y3="-1.39264031" z3="4.55648195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.38569366" y3="-0.03668566" z3="4.5122157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.77088753" y3="-1.73695456" z3="5.66135175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.89883118" y3="-1.60911614" z3="7.36563049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.39186757" y3="-2.36454393" z3="6.73617178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.30726271" y3="-2.18100864" z3="8.22022129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.8702057" y3="-0.59260307" z3="7.85836003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.36386839" y3="0.15365743" z3="8.50939618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.47367946" y3="-0.03108344" z3="6.99222035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.27721035" y3="-1.24364803" z3="8.63036168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.81925263" y3="-1.93715836" z3="7.9581596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.149706" y3="-1.87068972" z3="9.43543593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.27154582" y3="-0.25620613" z3="9.24785193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.00535289" y3="-0.82595365" z3="9.8461869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.73683178" y3="0.39776756" z3="9.96316821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.01929271" y3="0.60688901" z3="8.23235732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.33877061" y3="1.28287287" z3="7.68626168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.77870439" y3="1.23540014" z3="8.72842624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.53861046" y3="-0.02076896" z3="7.48508589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.98240628" y3="-2.99141163" z3="5.89429638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.24938795" y3="-3.02555164" z3="6.99521472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.02290162" y3="-0.98145496" z3="6.5650877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.9236856" y3="0.08514585" z3="6.32732161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.34667746" y3="1.76668347" z3="7.78904134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.35246956" y3="1.33590052" z3="6.77232012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.26805975" y3="2.86189186" z3="7.6801245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.32462256" y3="1.54483417" z3="8.25346266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.19394478" y3="1.22148114" z3="8.63128269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.24082037" y3="1.40181304" z3="8.1046306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.12871253" y3="1.79720046" z3="9.57183093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.31187699" y3="-0.25755572" z3="9.00360015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.1388089" y3="-0.38131406" z3="9.73127516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40550685" y3="-0.60984943" z3="9.52434228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.65076277" y3="-1.23821318" z3="7.90240221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.57853164" y3="-2.48357015" z3="8.15406915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46399951" y3="-0.89497351" z3="7.22826517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" 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 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6738,.2829,1.6896;-5.1673,.5442,.738;-3.6367,.6626,1.6453;-5.1981,.8319,2.4914;-4.6954,-1.2267,1.9217;-4.2654,-1.7339,1.0396;-5.7426,-1.5756,1.9946;-3.9253,-1.6897,3.1606;-2.8619,-1.3988,3.0665;-3.9481,-2.7916,3.2135;-4.4802,-1.1345,4.4807;-5.5533,-1.3926,4.5565;-4.3857,-.0367,4.5122;-3.7709,-1.737,5.6614;-1.8988,-1.6091,7.3656;-1.3919,-2.3645,6.7362;-2.3073,-2.181,8.2202;-.8702,-.5926,7.8584;-1.3639,.1537,8.5094;-.4737,-.0311,6.9922;.2772,-1.2436,8.6304;.8193,-1.9372,7.9582;-.1497,-1.8707,9.4354;1.2715,-.2562,9.2479;2.0054,-.826,9.8462;.7368,.3978,9.9632;2.0193,.6069,8.2324;1.3388,1.2829,7.6863;2.7787,1.2354,8.7284;2.5386,-.0208,7.4851;-3.9824,-2.9914,5.8943;-4.2494,-3.0256,6.9952;-3.0229,-.9815,6.5651;-2.9237,.0851,6.3273;-5.3467,1.7667,7.789;-5.3525,1.3359,6.7723;-5.2681,2.8619,7.6801;-6.3246,1.5448,8.2535;-4.1939,1.2215,8.6313;-3.2408,1.4018,8.1046;-4.1287,1.7972,9.5718;-4.3119,-.2576,9.0036;-5.1388,-.3813,9.7313;-3.4055,-.6098,9.5243;-4.6508,-1.2382,7.9024;-4.5785,-2.4836,8.1541;-5.464,-.895,7.2283;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262696887342</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">0.001152834580 0.000256084972 0.030234751335 0.008449504367</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">-0.125833665 -0.000073622 0.000087997 0.000206515 0.000734504 0.001024318 0.002189950 0.002825704 0.004020435 0.004559901 0.005247279 0.005507521 0.007117696 0.007658477 0.008420808 0.008972207 0.009864580 0.010195418 0.013569473 0.014507075 0.015894801 0.019623806 0.021746725 0.023030701 0.025798072 0.027494404 0.029123264 0.030763176 0.031225295 0.032482831 0.038447246 0.040457226 0.041302588 0.042707379 0.046253628 0.047907852 0.048936306 0.051381690 0.053491585 0.054164922 0.054999221 0.057717404 0.058062189 0.063020460 0.064094667 0.065678103 0.068132218 0.070561971 0.072302691 0.075770652 0.077856188 0.079067431 0.082711346 0.083403418 0.087440266 0.087725260 0.094768676 0.096515875 0.099767512 0.109129875 0.110411351 0.112833878 0.113773953 0.114527488 0.116732867 0.118555423 0.124981927 0.131465645 0.132810888 0.139086676 0.140344680 0.147507310 0.150753756 0.154197770 0.160146413 0.165370087 0.167826324 0.175188167 0.181470930 0.187749162 0.199504463 0.203353879 0.208640429 0.212582057 0.220517298 0.225410059 0.232779837 0.247201531 0.255864211 0.268212545 0.285446269 0.293818413 0.310440636 0.334825809 0.362341345 0.403376438 0.407636569 0.454976762 0.509740278 0.533666339 0.565725167 0.628237276 0.641276977 0.645131461 0.699501527 0.761405170 0.771530511 0.775994721 0.780219077 0.786664886 0.799213567 0.801360839 0.808381523 0.819764405 0.827673120 0.846202456 0.850607180 0.861149358 0.866683988 0.887753131 0.894223195 0.907416408 0.912581896 0.913051352 0.916599743 0.932092683 0.934821939 0.953956001 0.978261003 1.004174506 1.043893502 1.051722561 1.091857468 1.114557756 1.321849407</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">135</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.67855264" y3="0.28141167" z3="1.68290252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.17584782" y3="0.54060658" z3="0.73270395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.64218051" y3="0.6614974" z3="1.63384383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.19991375" y3="0.83152227" z3="2.48552029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.6995109" y3="-1.22800598" z3="1.91816566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.27328217" y3="-1.73769768" z3="1.03562405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.74674625" y3="-1.57553801" z3="1.99570054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.92532676" y3="-1.68939416" z3="3.1548944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.86226965" y3="-1.39952174" z3="3.05565916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.94878665" y3="-2.79114015" z3="3.2111873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.47430893" y3="-1.13082738" z3="4.47631124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.5477676" y3="-1.38511081" z3="4.55570501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.37574282" y3="-0.03324011" z3="4.50522892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.76559059" y3="-1.73368352" z3="5.65726089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.89595745" y3="-1.60618596" z3="7.36477686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.38809625" y3="-2.36180271" z3="6.7366564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.30500579" y3="-2.17715806" z3="8.21912421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.86864604" y3="-0.58871093" z3="7.85836174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.36525166" y3="0.16238727" z3="8.50182143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.46582962" y3="-0.03321682" z3="6.99131142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.27222368" y3="-1.23676195" z3="8.64217116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.81301512" y3="-1.94124102" z3="7.98067475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.16097686" y3="-1.8518582" z3="9.45283298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.26901343" y3="-0.24736835" z3="9.25201855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.99339006" y3="-0.81260662" z3="9.86610931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.73356176" y3="0.42263494" z3="9.95166333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.03246641" y3="0.59306563" z3="8.22896217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.36247117" y3="1.26591477" z3="7.66535566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.79248838" y3="1.22348651" z3="8.7219158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.55322119" y3="-0.05100371" z3="7.4969222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97884625" y3="-2.98744134" z3="5.88889931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.24602261" y3="-3.02309888" z3="6.98886384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01890097" y3="-0.97879729" z3="6.5625184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.9184507" y3="0.08464762" z3="6.32191891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.3571461" y3="1.76537163" z3="7.80318361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.36864453" y3="1.33859043" z3="6.78493971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.28070278" y3="2.8605917" z3="7.69739873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.33193009" y3="1.54037736" z3="8.27258725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.19823075" y3="1.2190898" z3="8.6363729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.24934382" y3="1.40192548" z3="8.10408072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.12706582" y3="1.79140281" z3="9.57796751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.311505" y3="-0.26140984" z3="9.0032527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13710254" y3="-0.39135405" z3="9.73185076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40342296" y3="-0.61350092" z3="9.52129466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.64886683" y3="-1.23867601" z3="7.89822941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.57633278" y3="-2.48402415" z3="8.14728988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46123" y3="-0.89481023" z3="7.2233178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" 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 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6786,.2814,1.6829;-5.1758,.5406,.7327;-3.6422,.6615,1.6338;-5.1999,.8315,2.4855;-4.6995,-1.228,1.9182;-4.2733,-1.7377,1.0356;-5.7467,-1.5755,1.9957;-3.9253,-1.6894,3.1549;-2.8623,-1.3995,3.0557;-3.9488,-2.7911,3.2112;-4.4743,-1.1308,4.4763;-5.5478,-1.3851,4.5557;-4.3757,-.0332,4.5052;-3.7656,-1.7337,5.6573;-1.896,-1.6062,7.3648;-1.3881,-2.3618,6.7367;-2.305,-2.1772,8.2191;-.8686,-.5887,7.8584;-1.3653,.1624,8.5018;-.4658,-.0332,6.9913;.2722,-1.2368,8.6422;.813,-1.9412,7.9807;-.161,-1.8519,9.4528;1.269,-.2474,9.252;1.9934,-.8126,9.8661;.7336,.4226,9.9517;2.0325,.5931,8.229;1.3625,1.2659,7.6654;2.7925,1.2235,8.7219;2.5532,-.051,7.4969;-3.9788,-2.9874,5.8889;-4.246,-3.0231,6.9889;-3.0189,-.9788,6.5625;-2.9185,.0846,6.3219;-5.3571,1.7654,7.8032;-5.3686,1.3386,6.7849;-5.2807,2.8606,7.6974;-6.3319,1.5404,8.2726;-4.1982,1.2191,8.6364;-3.2493,1.4019,8.1041;-4.1271,1.7914,9.578;-4.3115,-.2614,9.0033;-5.1371,-.3914,9.7319;-3.4034,-.6135,9.5213;-4.6489,-1.2387,7.8982;-4.5763,-2.484,8.1473;-5.4612,-.8948,7.2233;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262696194618</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">0.001032872720 0.000225078504 0.029280752858 0.008402187646</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">-0.125850006 -0.000273933 -0.000129073 0.000139865 0.000544439 0.000928241 0.002157279 0.002796630 0.003961027 0.004566459 0.005210522 0.005510770 0.007107077 0.007637391 0.008390384 0.008979927 0.009848069 0.010179509 0.013584542 0.014507910 0.015940769 0.019637925 0.021770666 0.023019888 0.025829070 0.027492573 0.029118939 0.030766399 0.031221507 0.032491429 0.038456860 0.040474880 0.041311712 0.042710891 0.046281286 0.047911021 0.048983483 0.051385343 0.053501079 0.054176011 0.055000021 0.057716999 0.058068771 0.063042287 0.064103096 0.065682438 0.068128448 0.070565811 0.072289014 0.075768539 0.077854180 0.079065356 0.082727711 0.083362566 0.087449051 0.087735247 0.094764035 0.096523625 0.099768120 0.109150789 0.110412361 0.112843482 0.113775954 0.114529384 0.116717746 0.118549403 0.124979945 0.131459837 0.132829338 0.139085965 0.140342141 0.147526077 0.150752782 0.154200775 0.160140045 0.165376432 0.167843104 0.175185018 0.181484514 0.187758919 0.199469806 0.203359885 0.208660857 0.212567582 0.220514614 0.225427856 0.232741309 0.247201238 0.255893583 0.268210434 0.285551078 0.293823025 0.310469058 0.334793805 0.362344295 0.403384389 0.407629578 0.454974760 0.509749721 0.533687330 0.565742734 0.628255234 0.641274461 0.645125805 0.699500111 0.761404947 0.771530636 0.775994030 0.780218441 0.786667659 0.799224261 0.801396508 0.808380479 0.819767049 0.827673559 0.846209845 0.850608742 0.861152831 0.866705193 0.887754635 0.894219095 0.907418554 0.912564318 0.913062674 0.916573957 0.932111310 0.934859132 0.953944203 0.978256799 1.004191501 1.043909684 1.051754701 1.091853696 1.114675993 1.321957820</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">136</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.68992631" y3="0.2778461" z3="1.68048519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.19362208" y3="0.53440195" z3="0.73296962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.65288649" y3="0.65525759" z3="1.62213412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20391103" y3="0.83221152" z3="2.48507696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.71275247" y3="-1.23053854" z3="1.9215236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.2938484" y3="-1.74453453" z3="1.03787954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.76034867" y3="-1.57543365" z3="2.00746858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.93098082" y3="-1.6891978" z3="3.15447507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.86770108" y3="-1.40275876" z3="3.04688878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.95737068" y3="-2.79063297" z3="3.21501164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.46920643" y3="-1.12394516" z3="4.47765154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.54399981" y3="-1.371869" z3="4.56308834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.36437878" y3="-0.02691898" z3="4.50394461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.75896574" y3="-1.7286709" z3="5.65684516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.89265858" y3="-1.60477981" z3="7.36815111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.38362637" y3="-2.35890245" z3="6.73923268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.30362611" y3="-2.17782326" z3="8.22020515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.86577693" y3="-0.58916847" z3="7.86665049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.36167876" y3="0.15574217" z3="8.51778586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.46646638" y3="-0.02586441" z3="7.00289612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.27910777" y3="-1.24176373" z3="8.64093436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.81970488" y3="-1.93796847" z3="7.97055937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.14983234" y3="-1.86611451" z3="9.44668162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.27563043" y3="-0.25614446" z3="9.25731706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.0057913" y3="-0.82630262" z3="9.85966872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.74204322" y3="0.402808" z3="9.96859278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.02947773" y3="0.60006095" z3="8.24056208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.35349897" y3="1.27764605" z3="7.69029046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.79043311" y3="1.2268554" z3="8.73668192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.54765651" y3="-0.03247383" z3="7.49693906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97086868" y3="-2.98349376" z3="5.88540106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.24129132" y3="-3.0212305" z3="6.98499805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01368121" y3="-0.97549056" z3="6.56463755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.9134103" y3="0.08936614" z3="6.32785531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.34930451" y3="1.76346395" z3="7.78598452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.34747934" y3="1.33554583" z3="6.76814545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.2729745" y3="2.85864904" z3="7.67994414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.32961533" y3="1.53760011" z3="8.24330649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.19998283" y3="1.21950823" z3="8.6337389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.24491173" y3="1.40284436" z3="8.11266317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.14084319" y3="1.79310505" z3="9.57530084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.31584295" y3="-0.2608321" z3="9.000964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.14574529" y3="-0.39007155" z3="9.72471752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.41078025" y3="-0.6130734" z3="9.52405734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.64787242" y3="-1.23827498" z3="7.89483957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.5744542" y3="-2.48428037" z3="8.14289811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45820565" y3="-0.89502164" z3="7.21730822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" 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 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6899,.2778,1.6805;-5.1936,.5344,.733;-3.6529,.6553,1.6221;-5.2039,.8322,2.4851;-4.7128,-1.2305,1.9215;-4.2938,-1.7445,1.0379;-5.7603,-1.5754,2.0075;-3.931,-1.6892,3.1545;-2.8677,-1.4028,3.0469;-3.9574,-2.7906,3.215;-4.4692,-1.1239,4.4777;-5.544,-1.3719,4.5631;-4.3644,-.0269,4.5039;-3.759,-1.7287,5.6568;-1.8927,-1.6048,7.3682;-1.3836,-2.3589,6.7392;-2.3036,-2.1778,8.2202;-.8658,-.5892,7.8667;-1.3617,.1557,8.5178;-.4665,-.0259,7.0029;.2791,-1.2418,8.6409;.8197,-1.938,7.9706;-.1498,-1.8661,9.4467;1.2756,-.2561,9.2573;2.0058,-.8263,9.8597;.742,.4028,9.9686;2.0295,.6001,8.2406;1.3535,1.2776,7.6903;2.7904,1.2269,8.7367;2.5477,-.0325,7.4969;-3.9709,-2.9835,5.8854;-4.2413,-3.0212,6.985;-3.0137,-.9755,6.5646;-2.9134,.0894,6.3279;-5.3493,1.7635,7.786;-5.3475,1.3355,6.7681;-5.273,2.8586,7.6799;-6.3296,1.5376,8.2433;-4.2,1.2195,8.6337;-3.2449,1.4028,8.1127;-4.1408,1.7931,9.5753;-4.3158,-.2608,9.001;-5.1457,-.3901,9.7247;-3.4108,-.6131,9.5241;-4.6479,-1.2383,7.8948;-4.5745,-2.4843,8.1429;-5.4582,-.895,7.2173;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262700907001</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">0.000869444344 0.000162748250 0.029293562636 0.008241183434</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">-0.125854820 -0.000037381 0.000048350 0.000221496 0.000483601 0.000905196 0.002079748 0.002760662 0.003942050 0.004561069 0.005191194 0.005463347 0.007121972 0.007607930 0.008336978 0.008999738 0.009778047 0.010173823 0.013594728 0.014519039 0.015986289 0.019637065 0.021774401 0.023006883 0.025833301 0.027491408 0.029114248 0.030768099 0.031229890 0.032502676 0.038463035 0.040498653 0.041315690 0.042712769 0.046289631 0.047912172 0.048992185 0.051386314 0.053499889 0.054188527 0.055020120 0.057719873 0.058070221 0.063044403 0.064117215 0.065681749 0.068132741 0.070569706 0.072288635 0.075773975 0.077851688 0.079064774 0.082735214 0.083368314 0.087457449 0.087750426 0.094758811 0.096528224 0.099767431 0.109186162 0.110411209 0.112839762 0.113773967 0.114538114 0.116705444 0.118545925 0.124978375 0.131455966 0.132833067 0.139089258 0.140339232 0.147529965 0.150756473 0.154200954 0.160138761 0.165374814 0.167851259 0.175187616 0.181486516 0.187768786 0.199462514 0.203356799 0.208669019 0.212569612 0.220513821 0.225500029 0.232725012 0.247195198 0.255939016 0.268196596 0.285604640 0.293800973 0.310570592 0.334789549 0.362356478 0.403392560 0.407629538 0.454974534 0.509762403 0.533755385 0.565781763 0.628263393 0.641271798 0.645127435 0.699509086 0.761405365 0.771533281 0.775995144 0.780218259 0.786666327 0.799235034 0.801444987 0.808380603 0.819768224 0.827681207 0.846229224 0.850625280 0.861159577 0.866753598 0.887758121 0.894216534 0.907428186 0.912559980 0.913083279 0.916572423 0.932139476 0.934868552 0.954007333 0.978262483 1.004212695 1.043909635 1.051772989 1.091854379 1.115074881 1.322110107</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">137</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.68156331" y3="0.28025771" z3="1.68672406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.17982091" y3="0.54037667" z3="0.73726162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.6437982" y3="0.65666618" z3="1.63529104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.19962602" y3="0.83312969" z3="2.4897474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.70639137" y3="-1.22867659" z3="1.92341948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.28270001" y3="-1.73986136" z3="1.04056562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.75423127" y3="-1.57393366" z3="2.00291695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.93120598" y3="-1.69069776" z3="3.1595056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.86752128" y3="-1.40318862" z3="3.05880913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.95702194" y3="-2.79233402" z3="3.21588698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.47748498" y3="-1.13063777" z3="4.48100663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.55134228" y3="-1.38348332" z3="4.56155406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.37773789" y3="-0.03308784" z3="4.50999341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.76691047" y3="-1.73450203" z3="5.66051339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.8964221" y3="-1.60809915" z3="7.3664242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.38803195" y3="-2.36164777" z3="6.73596659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.30598496" y3="-2.1819872" z3="8.21891277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.86902368" y3="-0.59255639" z3="7.86366348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.36270487" y3="0.14825988" z3="8.52091731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.47567331" y3="-0.02461528" z3="7.00049213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28142382" y3="-1.24641651" z3="8.62847377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.82413439" y3="-1.93288739" z3="7.94996704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.1420823" y3="-1.88122083" z3="9.42907432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.27371304" y3="-0.26122405" z3="9.25259296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.01148177" y3="-0.83356079" z3="9.84354267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.73859048" y3="0.38374867" z3="9.97543281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.01523881" y3="0.61475497" z3="8.24357319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.33080477" y3="1.29504798" z3="7.70755942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.77512395" y3="1.2395556" z3="8.74369617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.53299935" y3="-0.00318027" z3="7.48734869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97935226" y3="-2.98855952" z3="5.89236563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.24705496" y3="-3.02369482" z3="6.99307217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01961214" y3="-0.97966148" z3="6.5652935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.91915307" y3="0.08522857" z3="6.32622727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.3360678" y3="1.76545255" z3="7.77743717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.33383714" y3="1.33240542" z3="6.76177106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.2545736" y3="2.86012782" z3="7.66671272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.31825081" y3="1.54626769" z3="8.23372903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.19140161" y3="1.22031901" z3="8.63054463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.2340841" y3="1.39834374" z3="8.11156889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.13303564" y3="1.79722251" z3="9.57054066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.31385004" y3="-0.25822844" z3="9.00310663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.1443317" y3="-0.3806594" z3="9.72712013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.41054662" y3="-0.61217489" z3="9.5280935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.6494443" y3="-1.23840856" z3="7.90018349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.57698998" y3="-2.48317921" z3="8.15160611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46212957" y3="-0.89546245" z3="7.22514637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" 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 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6816,.2803,1.6867;-5.1798,.5404,.7373;-3.6438,.6567,1.6353;-5.1996,.8331,2.4897;-4.7064,-1.2287,1.9234;-4.2827,-1.7399,1.0406;-5.7542,-1.5739,2.0029;-3.9312,-1.6907,3.1595;-2.8675,-1.4032,3.0588;-3.957,-2.7923,3.2159;-4.4775,-1.1306,4.481;-5.5513,-1.3835,4.5616;-4.3777,-.0331,4.51;-3.7669,-1.7345,5.6605;-1.8964,-1.6081,7.3664;-1.388,-2.3616,6.736;-2.306,-2.182,8.2189;-.869,-.5926,7.8637;-1.3627,.1483,8.5209;-.4757,-.0246,7.0005;.2814,-1.2464,8.6285;.8241,-1.9329,7.95;-.1421,-1.8812,9.4291;1.2737,-.2612,9.2526;2.0115,-.8336,9.8435;.7386,.3837,9.9754;2.0152,.6148,8.2436;1.3308,1.295,7.7076;2.7751,1.2396,8.7437;2.533,-.0032,7.4873;-3.9794,-2.9886,5.8924;-4.2471,-3.0237,6.9931;-3.0196,-.9797,6.5653;-2.9192,.0852,6.3262;-5.3361,1.7655,7.7774;-5.3338,1.3324,6.7618;-5.2546,2.8601,7.6667;-6.3183,1.5463,8.2337;-4.1914,1.2203,8.6305;-3.2341,1.3983,8.1116;-4.133,1.7972,9.5705;-4.3139,-.2582,9.0031;-5.1443,-.3807,9.7271;-3.4105,-.6122,9.5281;-4.6494,-1.2384,7.9002;-4.577,-2.4832,8.1516;-5.4621,-.8955,7.2251;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262700922966</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">0.000857037369 0.000141051411 0.031580990120 0.008392176722</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">-0.125860160 0.000028113 0.000091602 0.000169899 0.000498057 0.000900935 0.002072588 0.002760135 0.003867361 0.004561947 0.005187032 0.005470157 0.007140179 0.007605925 0.008312208 0.009003720 0.009794188 0.010166623 0.013570378 0.014520659 0.016026447 0.019623818 0.021778843 0.022996864 0.025809651 0.027487789 0.029113661 0.030769846 0.031235738 0.032514606 0.038481345 0.040525834 0.041320615 0.042725605 0.046297230 0.047914379 0.049047011 0.051390447 0.053503952 0.054192708 0.055019397 0.057721351 0.058069165 0.063059935 0.064116632 0.065675783 0.068133718 0.070578795 0.072293067 0.075774621 0.077851094 0.079063933 0.082743118 0.083377349 0.087458194 0.087757328 0.094763663 0.096532663 0.099767749 0.109197263 0.110411302 0.112847152 0.113775344 0.114537811 0.116707536 0.118545146 0.124976257 0.131459733 0.132840048 0.139088871 0.140338648 0.147537645 0.150756400 0.154202224 0.160137693 0.165377262 0.167861861 0.175185434 0.181495756 0.187776591 0.199455212 0.203361305 0.208682695 0.212576342 0.220524462 0.225505072 0.232727848 0.247182688 0.255955843 0.268183463 0.285703361 0.293779744 0.310615026 0.334796055 0.362364962 0.403395757 0.407624074 0.454972842 0.509769943 0.533766201 0.565799706 0.628273219 0.641272494 0.645131057 0.699511484 0.761406002 0.771532714 0.775999151 0.780221650 0.786667985 0.799246609 0.801466771 0.808381775 0.819769505 0.827687350 0.846235680 0.850633285 0.861166737 0.866791545 0.887758554 0.894218563 0.907433916 0.912558256 0.913083302 0.916565713 0.932143995 0.934892981 0.954023243 0.978262193 1.004230313 1.043934350 1.051783601 1.091851730 1.115137699 1.322199371</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">138</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.69376489" y3="0.27357175" z3="1.67691734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.20037661" y3="0.5312642" z3="0.73114444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.65437588" y3="0.6435827" z3="1.61273682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20013602" y3="0.8336989" z3="2.48238598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.72550131" y3="-1.23390843" z3="1.92200192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.314281" y3="-1.75282534" z3="1.03762218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.77490881" y3="-1.57162644" z3="2.01396967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.94120111" y3="-1.69440413" z3="3.1528605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.87648334" y3="-1.41488167" z3="3.04010081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.97400486" y3="-2.79556283" z3="3.21583261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.47089527" y3="-1.1232531" z3="4.47647471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.54679919" y3="-1.36477664" z3="4.56645452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.36023454" y3="-0.02655828" z3="4.50028087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.75883843" y3="-1.72929314" z3="5.65402542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88963911" y3="-1.60737557" z3="7.36201461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.37914568" y3="-2.35817389" z3="6.73006939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.30046335" y3="-2.18458427" z3="8.21160204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.86457909" y3="-0.59236673" z3="7.86518504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.36162617" y3="0.14754456" z3="8.52088301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.46701649" y3="-0.02298324" z3="7.00461264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.2824029" y3="-1.24633354" z3="8.63501692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.82949359" y3="-1.93128207" z3="7.95832305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.14476798" y3="-1.88252429" z3="9.43248281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.27030517" y3="-0.26092511" z3="9.26571593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.0052248" y3="-0.83334628" z3="9.85997476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.7305481" y3="0.3827322" z3="9.98631677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.01664843" y3="0.61677707" z3="8.26181542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.33465893" y3="1.29687474" z3="7.72257243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.7729484" y3="1.24202053" z3="8.76672533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.53938079" y3="-0.00003189" z3="7.50813531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97182473" y3="-2.98379828" z3="5.88323764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.24073756" y3="-3.02092991" z3="6.98360772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01147193" y3="-0.9767755" z3="6.56062988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.91059408" y3="0.0888978" z3="6.32438902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.33420797" y3="1.76681797" z3="7.78135654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.33326874" y3="1.33693393" z3="6.76427398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.25331692" y3="2.86164952" z3="7.67343492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.31571581" y3="1.54576682" z3="8.23847496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.18767068" y3="1.21973795" z3="8.63062224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.23160994" y3="1.39961227" z3="8.11009533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.12739683" y3="1.79425512" z3="9.57163628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.30861972" y3="-0.25997096" z3="8.99928988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13933305" y3="-0.38532999" z3="9.7227523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40508618" y3="-0.61465647" z3="9.52327157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.64337675" y3="-1.23742844" z3="7.89406041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.57118623" y3="-2.48343928" z3="8.14199928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45463888" y3="-0.89305502" z3="7.21796663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" 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 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.6938,.2736,1.6769;-5.2004,.5313,.7311;-3.6544,.6436,1.6127;-5.2001,.8337,2.4824;-4.7255,-1.2339,1.922;-4.3143,-1.7528,1.0376;-5.7749,-1.5716,2.014;-3.9412,-1.6944,3.1529;-2.8765,-1.4149,3.0401;-3.974,-2.7956,3.2158;-4.4709,-1.1233,4.4765;-5.5468,-1.3648,4.5665;-4.3602,-.0266,4.5003;-3.7588,-1.7293,5.654;-1.8896,-1.6074,7.362;-1.3791,-2.3582,6.7301;-2.3005,-2.1846,8.2116;-.8646,-.5924,7.8652;-1.3616,.1475,8.5209;-.467,-.023,7.0046;.2824,-1.2463,8.635;.8295,-1.9313,7.9583;-.1448,-1.8825,9.4325;1.2703,-.2609,9.2657;2.0052,-.8333,9.86;.7305,.3827,9.9863;2.0166,.6168,8.2618;1.3347,1.2969,7.7226;2.7729,1.242,8.7667;2.5394,0,7.5081;-3.9718,-2.9838,5.8832;-4.2407,-3.0209,6.9836;-3.0115,-.9768,6.5606;-2.9106,.0889,6.3244;-5.3342,1.7668,7.7814;-5.3333,1.3369,6.7643;-5.2533,2.8616,7.6734;-6.3157,1.5458,8.2385;-4.1877,1.2197,8.6306;-3.2316,1.3996,8.1101;-4.1274,1.7943,9.5716;-4.3086,-.26,8.9993;-5.1393,-.3853,9.7228;-3.4051,-.6147,9.5233;-4.6434,-1.2374,7.8941;-4.5712,-2.4834,8.142;-5.4546,-.8931,7.218;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262703446627</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">0.000342669307 0.000089124108 0.016728916249 0.005299161322</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">-0.125860180 0.000037785 0.000065490 0.000297016 0.000505830 0.000910793 0.002025548 0.002730024 0.003668223 0.004563106 0.005171784 0.005458292 0.007131453 0.007595705 0.008303634 0.008983669 0.009792715 0.010138927 0.013489360 0.014526029 0.016025397 0.019538150 0.021777701 0.022941293 0.025808407 0.027486309 0.029131294 0.030760757 0.031241921 0.032526517 0.038482540 0.040390784 0.041324511 0.042728330 0.046298379 0.047908892 0.049053702 0.051391572 0.053505683 0.054190280 0.055017472 0.057723614 0.058069147 0.063076562 0.064109516 0.065656558 0.068139697 0.070578328 0.072262218 0.075768635 0.077850228 0.079063368 0.082738605 0.083360631 0.087436713 0.087759886 0.094761309 0.096532476 0.099767594 0.109203536 0.110410347 0.112852069 0.113760833 0.114533560 0.116682824 0.118542251 0.124960037 0.131431799 0.132841359 0.139086813 0.140337929 0.147543367 0.150711204 0.154202058 0.160139990 0.165378192 0.167860487 0.175184865 0.181495090 0.187775537 0.199463698 0.203310127 0.208681717 0.212562204 0.220496836 0.225504129 0.232683861 0.247164779 0.255955244 0.268165619 0.285703092 0.293737887 0.310618056 0.334788845 0.362369991 0.403394497 0.407624053 0.454972310 0.509764318 0.533772794 0.565807559 0.628271127 0.641270999 0.645127807 0.699501869 0.761405908 0.771535182 0.775999820 0.780222289 0.786658954 0.799235908 0.801470105 0.808378777 0.819767101 0.827690262 0.846235647 0.850614346 0.861156403 0.866785605 0.887752372 0.894177066 0.907435287 0.912526068 0.913031535 0.916520977 0.932114809 0.934879049 0.953975885 0.978248264 1.004218257 1.043909671 1.051725262 1.091853846 1.115133917 1.322207027</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">139</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.70186028" y3="0.27028772" z3="1.67138948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.21356408" y3="0.52648609" z3="0.72803017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.66197686" y3="0.63792235" z3="1.5999406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20222834" y3="0.8338964" z3="2.47833983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.73552664" y3="-1.23651387" z3="1.92121099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.33100992" y3="-1.75915669" z3="1.03592686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.78510798" y3="-1.57158793" z3="2.02081055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.94506812" y3="-1.69507467" z3="3.14878486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.8803489" y3="-1.41888686" z3="3.02870606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.98078724" y3="-2.7959436" z3="3.21567164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.46533637" y3="-1.11779432" z3="4.47353657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.54237509" y3="-1.35299287" z3="4.56880823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.34871021" y3="-0.02175842" z3="4.49437623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.75257116" y3="-1.72534239" z3="5.64995529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88610759" y3="-1.6042463" z3="7.36090318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.37416184" y3="-2.35394296" z3="6.72881765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.29790983" y3="-2.18280501" z3="8.20907209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.86235056" y3="-0.5893092" z3="7.86696573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.36123564" y3="0.15157018" z3="8.52013294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.46151581" y3="-0.02121585" z3="7.00720893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28123688" y3="-1.24351301" z3="8.64188295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.8284401" y3="-1.93181534" z3="7.96897934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.14955468" y3="-1.87627281" z3="9.44007849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.26980569" y3="-0.25866172" z3="9.27233042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.00012812" y3="-0.83057837" z3="9.87282519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.72909259" y3="0.3902418" z3="9.98725812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.02370919" y3="0.6113249" z3="8.26764996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.34641119" y3="1.29020035" z3="7.72101766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.77923457" y3="1.23710993" z3="8.77317226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.54854707" y3="-0.01099268" z3="7.52025737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96413977" y3="-2.98057347" z3="5.87681321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.23539394" y3="-3.01956783" z3="6.97708146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.00731716" y3="-0.97352383" z3="6.55886169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.90711035" y3="0.09242102" z3="6.3243937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.33673828" y3="1.76542166" z3="7.78397395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.33593879" y3="1.3380643" z3="6.76592671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.25769526" y3="2.86076798" z3="7.67891043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.31748749" y3="1.54182401" z3="8.24124651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.18903153" y3="1.21808745" z3="8.63162698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.23318701" y3="1.40055249" z3="8.11138495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.1295952" y3="1.79038733" z3="9.57435758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.30803053" y3="-0.26250254" z3="8.99711863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13863764" y3="-0.39036996" z3="9.72002806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40420643" y3="-0.61689306" z3="9.52088304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.64069823" y3="-1.23811291" z3="7.88944618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.56807923" y3="-2.48424591" z3="8.1357704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45149543" y3="-0.89303431" z3="7.21348873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" 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 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.7019,.2703,1.6714;-5.2136,.5265,.728;-3.662,.6379,1.5999;-5.2022,.8339,2.4783;-4.7355,-1.2365,1.9212;-4.331,-1.7592,1.0359;-5.7851,-1.5716,2.0208;-3.9451,-1.6951,3.1488;-2.8803,-1.4189,3.0287;-3.9808,-2.7959,3.2157;-4.4653,-1.1178,4.4735;-5.5424,-1.353,4.5688;-4.3487,-.0218,4.4944;-3.7526,-1.7253,5.65;-1.8861,-1.6042,7.3609;-1.3742,-2.3539,6.7288;-2.2979,-2.1828,8.2091;-.8624,-.5893,7.867;-1.3612,.1516,8.5201;-.4615,-.0212,7.0072;.2812,-1.2435,8.6419;.8284,-1.9318,7.969;-.1496,-1.8763,9.4401;1.2698,-.2587,9.2723;2.0001,-.8306,9.8728;.7291,.3902,9.9873;2.0237,.6113,8.2676;1.3464,1.2902,7.721;2.7792,1.2371,8.7732;2.5485,-.011,7.5203;-3.9641,-2.9806,5.8768;-4.2354,-3.0196,6.9771;-3.0073,-.9735,6.5589;-2.9071,.0924,6.3244;-5.3367,1.7654,7.784;-5.3359,1.3381,6.7659;-5.2577,2.8608,7.6789;-6.3175,1.5418,8.2412;-4.189,1.2181,8.6316;-3.2332,1.4006,8.1114;-4.1296,1.7904,9.5744;-4.308,-.2625,8.9971;-5.1386,-.3904,9.72;-3.4042,-.6169,9.5209;-4.6407,-1.2381,7.8894;-4.5681,-2.4842,8.1358;-5.4515,-.893,7.2135;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262703834643</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">0.000198111949 0.000058508986 0.006953711179 0.001815449007</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002271442996 0.001514295331</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.125860232 0.000030079 0.000093336 0.000226133 0.000523879 0.000906659 0.002012621 0.002725427 0.003593478 0.004564553 0.005167728 0.005453499 0.007114853 0.007585360 0.008305205 0.008961379 0.009780819 0.010124405 0.013449938 0.014536127 0.016023168 0.019494200 0.021778193 0.022914882 0.025788839 0.027485012 0.029136224 0.030748861 0.031242676 0.032530969 0.038482978 0.040312464 0.041323471 0.042730402 0.046299490 0.047901890 0.049056967 0.051392598 0.053506265 0.054189104 0.055017641 0.057716555 0.058073156 0.063089421 0.064104900 0.065656543 0.068140734 0.070576991 0.072239945 0.075762194 0.077851445 0.079062204 0.082737664 0.083352222 0.087435074 0.087773568 0.094761254 0.096533298 0.099767237 0.109204987 0.110409440 0.112855364 0.113759117 0.114532191 0.116675146 0.118542454 0.124952918 0.131412633 0.132839693 0.139086252 0.140337455 0.147546437 0.150683759 0.154202611 0.160144485 0.165377674 0.167860648 0.175183238 0.181494674 0.187772229 0.199465144 0.203292774 0.208679957 0.212546037 0.220474457 0.225491476 0.232635546 0.247138439 0.255956883 0.268152407 0.285699742 0.293720729 0.310605236 0.334774910 0.362371334 0.403393567 0.407627892 0.454971417 0.509763213 0.533779168 0.565822396 0.628268907 0.641269596 0.645126619 0.699494242 0.761406552 0.771535910 0.775999319 0.780220268 0.786656579 0.799238735 0.801464967 0.808377510 0.819765218 0.827689744 0.846234223 0.850601163 0.861143560 0.866780185 0.887750510 0.894168010 0.907432452 0.912495338 0.913007839 0.916464333 0.932107910 0.934856281 0.953972661 0.978243232 1.004214743 1.043882391 1.051708338 1.091851307 1.115129204 1.322211006</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="-4.7004944" y3="0.27071014" z3="1.67276063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.21127603" y3="0.52743958" z3="0.72907597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.66056528" y3="0.63809579" z3="1.60240679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.20140548" y3="0.83400495" z3="2.47945238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.73469268" y3="-1.23613672" z3="1.92182176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.32948625" y3="-1.75838744" z3="1.03672294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.78436754" y3="-1.57099516" z3="2.02022916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.94534214" y3="-1.69548049" z3="3.14976257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.8805717" y3="-1.41924189" z3="3.03083879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.98099363" y3="-2.79634335" z3="3.21596729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.46675924" y3="-1.11913299" z3="4.4743149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.54351794" y3="-1.35529209" z3="4.56887526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.35104123" y3="-0.02303042" z3="4.49558404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.75387677" y3="-1.72636299" z3="5.65082845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.88642605" y3="-1.60532044" z3="7.36080199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.37463634" y3="-2.35493534" z3="6.72851105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.29804322" y3="-2.18393608" z3="8.20901116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.86252065" y3="-0.5905075" z3="7.86676996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.36096062" y3="0.14931225" z3="8.52144394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.46295678" y3="-0.02111288" z3="7.00725956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.28241673" y3="-1.24504267" z3="8.6392843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.8301847" y3="-1.93082721" z3="7.96422125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.1469497" y3="-1.8803869" z3="9.43615352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.27001949" y3="-0.26039619" z3="9.27152914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.00239315" y3="-0.83294449" z3="9.86878963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.72917713" y3="0.38495743" z3="9.98955758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.02059923" y3="0.61458531" z3="8.26871861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.34113083" y3="1.29421278" z3="7.72577769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.77584403" y3="1.23993448" z3="8.77512693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.54526969" y3="-0.00403897" z3="7.51812516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96603814" y3="-2.98132505" z3="5.87840411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.23657069" y3="-3.01971527" z3="6.97869821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.00772606" y3="-0.97443952" z3="6.55895371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.90711342" y3="0.09136236" z3="6.32391332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.33479056" y3="1.76609696" z3="7.78188974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.33312753" y3="1.33797997" z3="6.76415823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.25517497" y3="2.8612829" z3="7.67601342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-6.31608611" y3="1.54319303" z3="8.238346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.18806528" y3="1.21891061" z3="8.63083666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.23184937" y3="1.40054449" z3="8.11117006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.1290297" y3="1.79195179" z3="9.57295281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.30785475" y3="-0.26140777" z3="8.99727761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.13879225" y3="-0.38849355" z3="9.72004959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40434082" y3="-0.6159478" z3="9.52142177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.64089786" y3="-1.23760169" z3="7.89031574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.56851274" y3="-2.48371799" z3="8.13716704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45166507" y3="-0.8927367" z3="7.21406143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" 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 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 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:-4.7005,.2707,1.6728;-5.2113,.5274,.7291;-3.6606,.6381,1.6024;-5.2014,.834,2.4795;-4.7347,-1.2361,1.9218;-4.3295,-1.7584,1.0367;-5.7844,-1.571,2.0202;-3.9453,-1.6955,3.1498;-2.8806,-1.4192,3.0308;-3.981,-2.7963,3.216;-4.4668,-1.1191,4.4743;-5.5435,-1.3553,4.5689;-4.351,-.023,4.4956;-3.7539,-1.7264,5.6508;-1.8864,-1.6053,7.3608;-1.3746,-2.3549,6.7285;-2.298,-2.1839,8.209;-.8625,-.5905,7.8668;-1.361,.1493,8.5214;-.463,-.0211,7.0073;.2824,-1.245,8.6393;.8302,-1.9308,7.9642;-.1469,-1.8804,9.4362;1.27,-.2604,9.2715;2.0024,-.8329,9.8688;.7292,.385,9.9896;2.0206,.6146,8.2687;1.3411,1.2942,7.7258;2.7758,1.2399,8.7751;2.5453,-.004,7.5181;-3.966,-2.9813,5.8784;-4.2366,-3.0197,6.9787;-3.0077,-.9744,6.559;-2.9071,.0914,6.3239;-5.3348,1.7661,7.7819;-5.3331,1.338,6.7642;-5.2552,2.8613,7.676;-6.3161,1.5432,8.2383;-4.1881,1.2189,8.6308;-3.2318,1.4005,8.1112;-4.129,1.792,9.573;-4.3079,-.2614,8.9973;-5.1388,-.3885,9.72;-3.4043,-.6159,9.5214;-4.6409,-1.2376,7.8903;-4.5685,-2.4837,8.1372;-5.4517,-.8927,7.2141;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-739.262704114087</scalar>
                  <scalar dictRef="cc:ircStep" id="step">0</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">FORWARD</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">BACKWARD</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module dictRef="cc:vibrations">
                     <array dataType="xsd:integer" dictRef="x:serial" size="135">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="135">-946.08681355 20.07486601 31.25788024 32.40010426 42.52666751 50.42604733 65.96352290 76.86801299 100.98865775 119.91548666 131.97449455 137.00375779 174.34407009 182.59874827 187.82550817 200.72649870 223.86258236 243.09113868 272.67100480 289.95955443 300.05277456 317.25061331 321.04693577 346.93818866 397.26410577 421.81012723 446.52566413 463.44070470 483.92907327 557.47365534 564.51966558 640.80402831 665.50890009 747.73772126 762.74981221 771.76366849 782.72302382 814.78003306 826.22375639 854.16675246 874.47721075 898.37952852 904.13516997 910.23084232 935.86126817 962.67332725 969.46459493 998.47001850 1001.88677049 1006.43712776 1020.97065648 1060.17158649 1071.30040370 1090.46584879 1111.01507754 1117.33895333 1119.61362768 1130.02310056 1132.32729639 1136.31102735 1146.54818740 1154.63891266 1172.19193866 1198.98178743 1222.42937613 1234.21730471 1250.18344187 1271.83275242 1283.88049004 1300.88902867 1301.82635287 1311.01971855 1320.47191295 1331.57567964 1343.69562129 1350.53490037 1362.52608194 1383.29602324 1390.49102019 1394.59877480 1395.70931078 1401.58537108 1420.07745846 1428.97989450 1430.23823156 1430.47262030 1439.85951844 1459.37294003 1473.25293427 1481.33003079 1485.04834056 1487.24029040 1489.84399017 1492.48738991 1495.91412734 1497.03374199 1498.19529750 1498.54935066 1503.06949081 1503.31727454 1506.52840857 1510.74666093 1540.72239012 1634.53700499 1686.71963620 1848.88287793 3000.95503888 3022.57872111 3024.01404395 3027.72123639 3029.63145968 3029.67826133 3030.73165635 3031.85402484 3033.49122985 3035.87111036 3037.73198360 3041.01320529 3056.40085063 3066.35840543 3073.18819488 3082.21997495 3087.01664309 3095.47066722 3101.11489433 3102.32681580 3109.09232538 3119.66271426 3120.17102682 3121.59598803 3124.67767507 3127.47322680 3127.81753403 3128.18846126 3180.20120529</array>
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                     </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:-4.6938,1.7539,1.7894;-5.7083,1.9442,2.1792;-4.0281,2.5414,2.187;-4.3585,.7887,2.2076;-4.686,1.7483,.2618;-5.1384,2.6868,-.1057;-5.3337,.9315,-.1083;-3.2974,1.61,-.3663;-2.6613,2.4584,-.0505;-3.3855,1.6723,-1.4644;-2.5863,.2944,-.017;-3.2443,-.5522,-.2897;-2.3808,.2369,1.0646;-1.3015,.149,-.7848;1.2137,.4461,-.8907;.9969,1.3296,-1.5199;1.5199,-.3416,-1.6045;2.368,.773,.0554;2.6093,-.1137,.6717;2.0445,1.56,.7615;3.6277,1.2199,-.6859;3.409,2.1506,-1.2445;3.8779,.4587,-1.448;4.8497,1.4418,.2098;5.7168,1.6798,-.4324;5.1009,.4936,.7219;4.6802,2.5498,1.2482;3.8996,2.304,1.9888;5.6186,2.72,1.8035;4.3968,3.5035,.7672;-1.4002,-.0075,-2.0644;-.7567,-.9154,-2.2811;-.055,.0387,-.1677;-.0546,.1384,.9238;-.3763,-2.8358,2.293;-1.1822,-2.1284,2.03;-.2898,-2.8387,3.3928;-.6994,-3.8447,1.9788;.953,-2.4496,1.6458;1.208,-1.414,1.9286;1.757,-3.0798,2.0652;.9955,-2.5986,.124;.9802,-3.6767,-.1339;1.9423,-2.2104,-.2876;-.1531,-2.0212,-.6738;-.0503,-1.9761,-1.9413;-1.1543,-2.2403,-.2458;</scalar>
</formula>
</molecule>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.69377132" y3="1.75393013" z3="1.78941934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.70825054" y3="1.94424966" z3="2.17923855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.02807586" y3="2.54141614" z3="2.18702442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.35854252" y3="0.78866176" z3="2.20756184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.68603928" y3="1.74830697" z3="0.26177506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.13835259" y3="2.68675611" z3="-0.10573532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.33371329" y3="0.93150475" z3="-0.10833842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.29741318" y3="1.60995264" z3="-0.36630553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.66132407" y3="2.45839125" z3="-0.05050606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.38546605" y3="1.67226418" z3="-1.46444809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.58625234" y3="0.29438568" z3="-0.01698486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.24427425" y3="-0.55224005" z3="-0.2896644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.38078298" y3="0.23688988" z3="1.06456978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-1.30153577" y3="0.14902568" z3="-0.78476583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="1.21373405" y3="0.44605321" z3="-0.89071578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.99693447" y3="1.32964143" z3="-1.51993183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="1.51988133" y3="-0.34163801" z3="-1.60450842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="2.36797882" y3="0.77302249" z3="0.05535041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="2.60926333" y3="-0.11370256" z3="0.67168974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.04452235" y3="1.55997763" z3="0.76153535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="3.62771965" y3="1.2199418" z3="-0.68585971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="3.40903829" y3="2.15060783" z3="-1.24451839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="3.87790009" y3="0.45866288" z3="-1.44801621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="4.84969351" y3="1.44182215" z3="0.20977997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="5.71677554" y3="1.67978036" z3="-0.43244077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="5.10089646" y3="0.49358785" z3="0.72193756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="4.68022218" y3="2.54976314" z3="1.2482104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="3.89956533" y3="2.30402323" z3="1.9888469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="5.61860863" y3="2.71998425" z3="1.80351333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="4.3968185" y3="3.50352402" z3="0.76718218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.40015181" y3="-0.00749021" z3="-2.06441834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-0.75674344" y3="-0.91543845" z3="-2.28113112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-0.05497904" y3="0.03871371" z3="-0.16771733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.05456903" y3="0.13835681" z3="0.92378238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-0.3763113" y3="-2.83583353" z3="2.29298697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-1.18218889" y3="-2.12840662" z3="2.0299797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-0.2898124" y3="-2.8386989" z3="3.39275531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-0.69937255" y3="-3.84474562" z3="1.97880985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.95301273" y3="-2.44960392" z3="1.64581855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.2080241" y3="-1.41403492" z3="1.92858904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="1.75699442" y3="-3.0798435" z3="2.06517015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.99545511" y3="-2.59864598" z3="0.12399198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="0.98022752" y3="-3.67672806" z3="-0.13391189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="1.94234724" y3="-2.21036518" z3="-0.28758604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-0.15313938" y3="-2.02119937" z3="-0.67383192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-0.05026445" y3="-1.97605138" z3="-1.94125427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-1.15433139" y3="-2.24032203" z3="-0.24581902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" 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 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" 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:-4.6938,1.7539,1.7894;-5.7083,1.9442,2.1792;-4.0281,2.5414,2.187;-4.3585,.7887,2.2076;-4.686,1.7483,.2618;-5.1384,2.6868,-.1057;-5.3337,.9315,-.1083;-3.2974,1.61,-.3663;-2.6613,2.4584,-.0505;-3.3855,1.6723,-1.4644;-2.5863,.2944,-.017;-3.2443,-.5522,-.2897;-2.3808,.2369,1.0646;-1.3015,.149,-.7848;1.2137,.4461,-.8907;.9969,1.3296,-1.5199;1.5199,-.3416,-1.6045;2.368,.773,.0554;2.6093,-.1137,.6717;2.0445,1.56,.7615;3.6277,1.2199,-.6859;3.409,2.1506,-1.2445;3.8779,.4587,-1.448;4.8497,1.4418,.2098;5.7168,1.6798,-.4324;5.1009,.4936,.7219;4.6802,2.5498,1.2482;3.8996,2.304,1.9888;5.6186,2.72,1.8035;4.3968,3.5035,.7672;-1.4002,-.0075,-2.0644;-.7567,-.9154,-2.2811;-.055,.0387,-.1677;-.0546,.1384,.9238;-.3763,-2.8358,2.293;-1.1822,-2.1284,2.03;-.2898,-2.8387,3.3928;-.6994,-3.8447,1.9788;.953,-2.4496,1.6458;1.208,-1.414,1.9286;1.757,-3.0798,2.0652;.9955,-2.5986,.124;.9802,-3.6767,-.1339;1.9423,-2.2104,-.2876;-.1531,-2.0212,-.6738;-.0503,-1.9761,-1.9413;-1.1543,-2.2403,-.2458;</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">-739.262704114087</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429503553996</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.833200560091</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">0.447495088150</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451271826427</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.811432287660</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">0.000054349447</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">0.000120797170</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.378927711145</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.883776402942</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">-739.262704114087</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429503553996</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.833200560091</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">0.447495088150</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451271826427</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.811432287660</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">0.000054349447</scalar>
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                     <list cmlx:templateRef="entropy-rot"/>
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               </formula>
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            </module>
         </module>
      </module>
   </module>
</module>
