<?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="-2.80161801" y3="-0.33766724" z3="2.81663029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.95080711" y3="0.3711497" z3="3.64978759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.60503055" y3="-0.16483644" z3="2.07742193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.84223521" y3="-0.07893558" z3="2.33708343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.79518434" y3="-1.78547489" z3="3.30220215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.0132841" y3="-1.9064835" z3="4.07329145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.503154" y3="-2.44951598" z3="2.46915115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.13556121" y3="-2.27981094" z3="3.85526697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.01771842" y3="-3.31741624" z3="4.21155404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.88495142" y3="-2.30445721" z3="3.04315316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.71221662" y3="-1.43535907" z3="5.00435496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.64168672" y3="-1.91471248" z3="5.3618476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.96703503" y3="-0.42305339" z3="4.65078708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.76267549" y3="-1.34017319" z3="6.16469312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.94798116" y3="-0.03014547" z3="7.34615919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.93409212" y3="-0.67932565" z3="8.2378074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.7884971" y3="1.00159817" z3="7.70749163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.80371902" y3="-0.40826942" z3="6.40037822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.84482527" y3="0.23607676" z3="5.50293397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.9676445" y3="-1.4408226" z3="6.0442733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.58425487" y3="-0.30063285" z3="7.03408069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.7897615" y3="0.75725969" z3="7.28478122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.33560194" y3="-0.58838762" z3="6.27479817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.78989206" y3="-1.15817804" z3="8.28882883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.17603664" y3="-0.76260796" z3="9.11855079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.83989341" y3="-1.04761309" z3="8.61471022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.47320986" y3="-2.63973559" z3="8.09090204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.04167324" y3="-3.05814004" z3="7.2402606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.73496741" y3="-3.22318387" z3="8.99006691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.59942092" y3="-2.80697891" z3="7.89021798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.49026419" y3="-2.44455062" z3="6.78724532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.60637467" y3="-2.18921853" z3="7.86478544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.29695735" y3="-0.12422343" z3="6.66879881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.6206625" y3="0.76603272" z3="6.12222428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.56993616" y3="2.40776816" z3="7.10250547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.59489598" y3="2.87000079" z3="6.86547173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.35263215" y3="3.16236263" z3="6.91315593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.73431975" y3="1.58001645" z3="6.39088462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.6225804" y3="1.93034556" z3="8.55283436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.58640578" y3="2.8100267" z3="9.21962942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.60150354" y3="1.45126007" z3="8.74063599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.51170016" y3="0.97018135" z3="8.9849473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.62510284" y3="0.75157132" z3="10.06144995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.519783" y3="1.44039168" z3="8.88104323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.55331354" y3="-0.39768539" z3="8.31159937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.01277426" y3="-1.39431681" z3="8.88803184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.50423039" y3="-0.5747924" z3="7.75664268">
                           <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.8016,-.3377,2.8166;-2.9508,.3711,3.6498;-3.605,-.1648,2.0774;-1.8422,-.0789,2.3371;-2.7952,-1.7855,3.3022;-2.0133,-1.9065,4.0733;-2.5032,-2.4495,2.4692;-4.1356,-2.2798,3.8553;-4.0177,-3.3174,4.2116;-4.885,-2.3045,3.0432;-4.7122,-1.4354,5.0044;-5.6417,-1.9147,5.3618;-4.967,-.4231,4.6508;-3.7627,-1.3402,6.1647;-1.948,-.0301,7.3462;-1.9341,-.6793,8.2378;-1.7885,1.0016,7.7075;-.8037,-.4083,6.4004;-.8448,.2361,5.5029;-.9676,-1.4408,6.0443;.5843,-.3006,7.0341;.7898,.7573,7.2848;1.3356,-.5884,6.2748;.7899,-1.1582,8.2888;.176,-.7626,9.1186;1.8399,-1.0476,8.6147;.4732,-2.6397,8.0909;1.0417,-3.0581,7.2403;.735,-3.2232,8.9901;-.5994,-2.807,7.8902;-3.4903,-2.4446,6.7872;-3.6064,-2.1892,7.8648;-3.297,-.1242,6.6688;-3.6207,.766,6.1222;-5.5699,2.4078,7.1025;-4.5949,2.87,6.8655;-6.3526,3.1624,6.9132;-5.7343,1.58,6.3909;-5.6226,1.9303,8.5528;-5.5864,2.81,9.2196;-6.6015,1.4513,8.7406;-4.5117,.9702,8.9849;-4.6251,.7516,10.0614;-3.5198,1.4404,8.881;-4.5533,-.3977,8.3116;-4.0128,-1.3943,8.888;-5.5042,-.5748,7.7566;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264700394137</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002139164839 0.000400324363 0.034847392442 0.008421664895</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119248636 0.000051598 0.000135329 0.000177858 0.000324940 0.000540675 0.000706504 0.000938776 0.001187069 0.001502900 0.001787504 0.001973809 0.003416294 0.004066777 0.004423219 0.004763622 0.005379799 0.006432904 0.007360491 0.007721553 0.009374690 0.009643540 0.012132255 0.015258715 0.017821428 0.019619180 0.022028677 0.022611283 0.026399399 0.031169329 0.032390602 0.032865133 0.036498951 0.039356740 0.042033877 0.042908227 0.043423192 0.045818186 0.048491112 0.049828393 0.050617048 0.051607264 0.052759643 0.053223265 0.053803483 0.055505449 0.056326049 0.058161946 0.058423231 0.060454505 0.063456618 0.068870129 0.072592382 0.074465435 0.076287979 0.076848717 0.077786165 0.080827524 0.082139052 0.088996655 0.090845084 0.095027649 0.099677005 0.102605054 0.106294729 0.108537487 0.110589497 0.112520331 0.113699322 0.114144588 0.117230833 0.124136065 0.132115245 0.135283448 0.139256217 0.140788518 0.151563897 0.160133915 0.163813366 0.166192167 0.166908629 0.174155477 0.177038272 0.180028956 0.191219212 0.204358310 0.208147346 0.215000295 0.222418408 0.234055782 0.262163558 0.287818096 0.301829205 0.313631752 0.353885895 0.367402283 0.396848631 0.408749904 0.466575984 0.505045627 0.524402467 0.562917180 0.615786789 0.624792431 0.650763416 0.705352510 0.742650148 0.756912765 0.758237325 0.772929591 0.777457735 0.782729581 0.788241015 0.793085033 0.794587171 0.803439713 0.811647347 0.821007819 0.832568273 0.841293584 0.844443265 0.848522494 0.850890189 0.877055465 0.881442373 0.893562247 0.909369646 0.915694727 0.918947155 0.922112902 0.926942275 0.941396084 1.054443201 1.100700788 1.275060327</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="-2.80665391" y3="-0.33969003" z3="2.815214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.95660033" y3="0.3702382" z3="3.64728397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.60935454" y3="-0.16813086" z3="2.07492723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.84677392" y3="-0.08178018" z3="2.33610365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.80032309" y3="-1.78661811" z3="3.30346977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.01959615" y3="-1.90528632" z3="4.07615799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.5064386" y3="-2.45210294" z3="2.47224969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.14084074" y3="-2.28129437" z3="3.85592912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.0213396" y3="-3.31796388" z3="4.21439589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.88964929" y3="-2.30838439" z3="3.04331183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.71743708" y3="-1.4364928" z3="5.00441725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.64298312" y3="-1.91958142" z3="5.36722033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.97914296" y3="-0.42639307" z3="4.64890242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.76025193" y3="-1.33637707" z3="6.15945655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.9418168" y3="-0.02008369" z3="7.3308197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.93445027" y3="-0.6676889" z3="8.22356697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.7836041" y3="1.01289755" z3="7.68996245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.78865907" y3="-0.40327067" z3="6.39594838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.81953586" y3="0.23896736" z3="5.49652012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.95297155" y3="-1.43607392" z3="6.04102097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.59550869" y3="-0.29897823" z3="7.03987085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.8026378" y3="0.75813034" z3="7.29278485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.35133803" y3="-0.58785153" z3="6.28525641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.79186364" y3="-1.15858985" z3="8.29474679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.17407674" y3="-0.76256876" z3="9.12137592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.84031555" y3="-1.0510426" z3="8.62699336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.47266696" y3="-2.63908554" z3="8.09261224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.04381496" y3="-3.0569166" z3="7.24344502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.7296807" y3="-3.22501938" z3="8.99157794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.59949305" y3="-2.80331959" z3="7.88691318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.4889117" y3="-2.43472785" z3="6.79077351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.6325932" y3="-2.16908291" z3="7.87930593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.28472493" y3="-0.11658832" z3="6.64377101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.60314162" y3="0.76992073" z3="6.08737689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.56761429" y3="2.40217694" z3="7.10975995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.59059428" y3="2.86108703" z3="6.87485368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.34820746" y3="3.15772303" z3="6.91629269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.73079319" y3="1.57251992" z3="6.40014072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.62514746" y3="1.9288903" z3="8.56096381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.58226799" y3="2.80888255" z3="9.22675364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.60749793" y3="1.4569497" z3="8.74973426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.52079189" y3="0.96134842" z3="8.99174909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.6330908" y3="0.74180163" z3="10.06832324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.52442757" y3="1.42129386" z3="8.88645654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.56820372" y3="-0.39832971" z3="8.31154012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.02144025" y3="-1.3967374" z3="8.87779379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.5120229" y3="-0.5774394" z3="7.74730816">
                           <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 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 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-2.8067,-.3397,2.8152;-2.9566,.3702,3.6473;-3.6094,-.1681,2.0749;-1.8468,-.0818,2.3361;-2.8003,-1.7866,3.3035;-2.0196,-1.9053,4.0762;-2.5064,-2.4521,2.4722;-4.1408,-2.2813,3.8559;-4.0213,-3.318,4.2144;-4.8896,-2.3084,3.0433;-4.7174,-1.4365,5.0044;-5.643,-1.9196,5.3672;-4.9791,-.4264,4.6489;-3.7603,-1.3364,6.1595;-1.9418,-.0201,7.3308;-1.9345,-.6677,8.2236;-1.7836,1.0129,7.69;-.7887,-.4033,6.3959;-.8195,.239,5.4965;-.953,-1.4361,6.041;.5955,-.299,7.0399;.8026,.7581,7.2928;1.3513,-.5879,6.2853;.7919,-1.1586,8.2947;.1741,-.7626,9.1214;1.8403,-1.051,8.627;.4727,-2.6391,8.0926;1.0438,-3.0569,7.2434;.7297,-3.225,8.9916;-.5995,-2.8033,7.8869;-3.4889,-2.4347,6.7908;-3.6326,-2.1691,7.8793;-3.2847,-.1166,6.6438;-3.6031,.7699,6.0874;-5.5676,2.4022,7.1098;-4.5906,2.8611,6.8749;-6.3482,3.1577,6.9163;-5.7308,1.5725,6.4001;-5.6251,1.9289,8.561;-5.5823,2.8089,9.2268;-6.6075,1.4569,8.7497;-4.5208,.9613,8.9917;-4.6331,.7418,10.0683;-3.5244,1.4213,8.8865;-4.5682,-.3983,8.3115;-4.0214,-1.3967,8.8778;-5.512,-.5774,7.7473;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264930845837</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001237784917 0.000219583778 0.023239709674 0.008422430344</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119239485 0.000051839 0.000133952 0.000178665 0.000289750 0.000503158 0.000705283 0.000939793 0.001195375 0.001490534 0.001789563 0.001976047 0.003414917 0.004085122 0.004440669 0.004768108 0.005378297 0.006497496 0.007369254 0.007723544 0.009390478 0.009672527 0.012129010 0.015250408 0.017949957 0.019734838 0.022068915 0.022779546 0.026403771 0.031168963 0.032390381 0.032862287 0.036489728 0.039338870 0.042033519 0.042909042 0.043422196 0.045824506 0.048501487 0.049828290 0.050617859 0.051608193 0.052759644 0.053219921 0.053804425 0.055507257 0.056329998 0.058166688 0.058425046 0.060453365 0.063458441 0.068873505 0.072601555 0.074465363 0.076292472 0.076850003 0.077788228 0.080834061 0.082141809 0.089018131 0.090843411 0.095036813 0.099689487 0.102606206 0.106300945 0.108539820 0.110594498 0.112525307 0.113699954 0.114146819 0.117248270 0.124147380 0.132115515 0.135283472 0.139256202 0.140789123 0.151564492 0.160134244 0.163815350 0.166193177 0.166910311 0.174157155 0.177038654 0.180033512 0.191230643 0.204360104 0.208147318 0.215003475 0.222431733 0.234055069 0.262223926 0.287819221 0.301842528 0.313637634 0.353977449 0.367447419 0.396852712 0.408781605 0.466575700 0.505046228 0.524402490 0.562921332 0.615786849 0.624797332 0.650765396 0.705362067 0.742650720 0.756912672 0.758251287 0.772931171 0.777458766 0.782731489 0.788241084 0.793085406 0.794587685 0.803439894 0.811647776 0.821007940 0.832568560 0.841294058 0.844443493 0.848523148 0.850890350 0.877055588 0.881447004 0.893562394 0.909380893 0.915694875 0.918947132 0.922117021 0.926946048 0.941415129 1.054618468 1.100719792 1.275062538</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="-2.8180" y3="-0.34696391" z3="2.80287186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.96889658" y3="0.36641833" z3="3.63182786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.6214182" y3="-0.18020973" z3="2.06225944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.85880589" y3="-0.0893501" z3="2.32228238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.80885607" y3="-1.79168068" z3="3.29764238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.02730565" y3="-1.90558117" z3="4.07037942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.51488344" y3="-2.4606758" z3="2.46930179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.14791851" y3="-2.28504641" z3="3.85454916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.02742841" y3="-3.32061887" z3="4.21579325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.89932101" y3="-2.31416625" z3="3.04438196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.7186346" y3="-1.43682044" z3="5.00313925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.64107114" y3="-1.91991836" z3="5.37407785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.98451815" y3="-0.42829259" z3="4.64624906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.7534689" y3="-1.33411395" z3="6.15201582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.93688828" y3="-0.00926022" z3="7.3201503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.93244275" y3="-0.65313121" z3="8.21564028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.78281428" y3="1.02595554" z3="7.67505199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.77630587" y3="-0.3938596" z3="6.39437375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.79629615" y3="0.25006429" z3="5.4957051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.93918735" y3="-1.42563384" z3="6.03584767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.60248954" y3="-0.2941768" z3="7.05209365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.81014605" y3="0.76173807" z3="7.30972357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.3651434" y3="-0.58287968" z3="6.30415819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.7857622" y3="-1.15745845" z3="8.3067377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.16178254" y3="-0.76221199" z3="9.12910475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.83157608" y3="-1.0532795" z3="8.64864828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.4648541" y3="-2.63664366" z3="8.09782049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.04375713" y3="-3.05375377" z3="7.25347592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.71115163" y3="-3.22551434" z3="8.99798557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.60566137" y3="-2.79744521" z3="7.88064144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.47676715" y3="-2.43067572" z3="6.78107706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.62932775" y3="-2.16590326" z3="7.87616417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.27848452" y3="-0.11207134" z3="6.63151721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.59753584" y3="0.77130487" z3="6.06965114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.56225222" y3="2.40111371" z3="7.11862203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.58297004" y3="2.8555938" z3="6.88469862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.339676" y3="3.15975433" z3="6.92487654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.72797146" y3="1.57195766" z3="6.40902338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.6217669" y3="1.92697934" z3="8.56919655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.57345811" y3="2.8054126" z3="9.23668725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.60626068" y3="1.45969846" z3="8.75843505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.52140797" y3="0.95342273" z3="8.99561301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.63741346" y3="0.7246022" z3="10.06997186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.52319295" y3="1.4105854" z3="8.89693907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.5674505" y3="-0.39976867" z3="8.30404188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.01841313" y3="-1.40003052" z3="8.86724613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.50967544" y3="-0.57812806" z3="7.73766077">
                           <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 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 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-2.818,-.347,2.8029;-2.9689,.3664,3.6318;-3.6214,-.1802,2.0623;-1.8588,-.0894,2.3223;-2.8089,-1.7917,3.2976;-2.0273,-1.9056,4.0704;-2.5149,-2.4607,2.4693;-4.1479,-2.285,3.8545;-4.0274,-3.3206,4.2158;-4.8993,-2.3142,3.0444;-4.7186,-1.4368,5.0031;-5.6411,-1.9199,5.3741;-4.9845,-.4283,4.6462;-3.7535,-1.3341,6.152;-1.9369,-.0093,7.3202;-1.9324,-.6531,8.2156;-1.7828,1.026,7.6751;-.7763,-.3939,6.3944;-.7963,.2501,5.4957;-.9392,-1.4256,6.0358;.6025,-.2942,7.0521;.8101,.7617,7.3097;1.3651,-.5829,6.3042;.7858,-1.1575,8.3067;.1618,-.7622,9.1291;1.8316,-1.0533,8.6486;.4649,-2.6366,8.0978;1.0438,-3.0538,7.2535;.7112,-3.2255,8.998;-.6057,-2.7974,7.8806;-3.4768,-2.4307,6.7811;-3.6293,-2.1659,7.8762;-3.2785,-.1121,6.6315;-3.5975,.7713,6.0697;-5.5623,2.4011,7.1186;-4.583,2.8556,6.8847;-6.3397,3.1598,6.9249;-5.728,1.572,6.409;-5.6218,1.927,8.5692;-5.5735,2.8054,9.2367;-6.6063,1.4597,8.7584;-4.5214,.9534,8.9956;-4.6374,.7246,10.07;-3.5232,1.4106,8.8969;-4.5675,-.3998,8.304;-4.0184,-1.4,8.8672;-5.5097,-.5781,7.7377;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264987334539</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000671429405 0.000116221693 0.025136655124 0.008422783654</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119229596 0.000050399 0.000143268 0.000177826 0.000293570 0.000469883 0.000706993 0.000975214 0.001200500 0.001489201 0.001805366 0.001972590 0.003401352 0.004091459 0.004458098 0.004768695 0.005379330 0.006519315 0.007367880 0.007716154 0.009388539 0.009670434 0.012128843 0.015251356 0.017949449 0.019723903 0.022065515 0.022784235 0.026403977 0.031168909 0.032390795 0.032861919 0.036489523 0.039343680 0.042033321 0.042910609 0.043424354 0.045827842 0.048504128 0.049828326 0.050617865 0.051610090 0.052759899 0.053222135 0.053804062 0.055509534 0.056329440 0.058169811 0.058425078 0.060453214 0.063461329 0.068880622 0.072609253 0.074465364 0.076293164 0.076851960 0.077790298 0.080834374 0.082142359 0.089022286 0.090843246 0.095040858 0.099695926 0.102607090 0.106303169 0.108544289 0.110599931 0.112527893 0.113701189 0.114147125 0.117256523 0.124170679 0.132116831 0.135284017 0.139257851 0.140789460 0.151566595 0.160136583 0.163816664 0.166193141 0.166912393 0.174157248 0.177038653 0.180033932 0.191232104 0.204362179 0.208149871 0.215008390 0.222430640 0.234055235 0.262224462 0.287819305 0.301841722 0.313637312 0.353977732 0.367447710 0.396852737 0.408781005 0.466575471 0.505046595 0.524402776 0.562921438 0.615788088 0.624798130 0.650765703 0.705363793 0.742650740 0.756914347 0.758252107 0.772931520 0.777459296 0.782731838 0.788241094 0.793086266 0.794587748 0.803440278 0.811647861 0.821008001 0.832570118 0.841296210 0.844443532 0.848523546 0.850892530 0.877055672 0.881451193 0.893563047 0.909383592 0.915695264 0.918947593 0.922116884 0.926946016 0.941431318 1.054675090 1.100736617 1.275067936</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="-2.83310381" y3="-0.35370948" z3="2.78311149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.98411045" y3="0.3646671" z3="3.60776989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.64000203" y3="-0.19552018" z3="2.0443132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.8768241" y3="-0.09525471" z3="2.29714573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.81619173" y3="-1.79508307" z3="3.28758549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.03073542" y3="-1.90108537" z3="4.05765262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.52369332" y3="-2.4685235" z3="2.46229368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.15099323" y3="-2.28921809" z3="3.85397746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.02638917" y3="-3.3232011" z3="4.2184246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.90702436" y3="-2.32277911" z3="3.04819552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.71611924" y3="-1.43799709" z3="5.00296674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.63648473" y3="-1.92045606" z3="5.37984071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.98450382" y3="-0.43055428" z3="4.64484861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.74502338" y3="-1.33217634" z3="6.14683647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.93326854" y3="-0.00182557" z3="7.31635263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.93039129" y3="-0.64491632" z3="8.21241106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.78286473" y3="1.03400643" z3="7.67099365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.76756369" y3="-0.38468311" z3="6.39652745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.78050757" y3="0.26291096" z3="5.50053309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.929588" y3="-1.41483361" z3="6.0329222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.60648948" y3="-0.2893439" z3="7.0646374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.81419821" y3="0.76546757" z3="7.32675257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.37417195" y3="-0.57751548" z3="6.32176035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.77846198" y3="-1.15629997" z3="8.3183862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.15036583" y3="-0.76093962" z3="9.13750978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.82218795" y3="-1.05641958" z3="8.66771686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.45384504" y3="-2.63386606" z3="8.10377537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.03861268" y3="-3.05147692" z3="7.26375622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.69001528" y3="-3.22538427" z3="9.0049287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.61530112" y3="-2.79014757" z3="7.87673557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.4624713" y3="-2.42798109" z3="6.77536607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.62197004" y3="-2.16400459" z3="7.87283194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.27175226" y3="-0.1086214" z3="6.62298097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.59543966" y3="0.77430553" z3="6.06341161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.55426414" y3="2.40384628" z3="7.12548419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.57342563" y3="2.8566467" z3="6.89497087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.32930105" y3="3.16563362" z3="6.93459885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.7215123" y3="1.57868906" z3="6.41159253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.61681326" y3="1.9229328" z3="8.57370237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.56801011" y3="2.79802716" z3="9.24541849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.60223257" y3="1.45637086" z3="8.75940579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.51857927" y3="0.94603704" z3="8.99750693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.63654966" y3="0.71318394" z3="10.07098531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.5193844" y3="1.40212323" z3="8.90233636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.56493313" y3="-0.4043755" z3="8.30167029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.01331046" y3="-1.40512971" z3="8.86025169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.50519946" y3="-0.58218836" z3="7.73217628">
                           <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 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 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-2.8331,-.3537,2.7831;-2.9841,.3647,3.6078;-3.64,-.1955,2.0443;-1.8768,-.0953,2.2971;-2.8162,-1.7951,3.2876;-2.0307,-1.9011,4.0577;-2.5237,-2.4685,2.4623;-4.151,-2.2892,3.854;-4.0264,-3.3232,4.2184;-4.907,-2.3228,3.0482;-4.7161,-1.438,5.003;-5.6365,-1.9205,5.3798;-4.9845,-.4306,4.6448;-3.745,-1.3322,6.1468;-1.9333,-.0018,7.3164;-1.9304,-.6449,8.2124;-1.7829,1.034,7.671;-.7676,-.3847,6.3965;-.7805,.2629,5.5005;-.9296,-1.4148,6.0329;.6065,-.2893,7.0646;.8142,.7655,7.3268;1.3742,-.5775,6.3218;.7785,-1.1563,8.3184;.1504,-.7609,9.1375;1.8222,-1.0564,8.6677;.4538,-2.6339,8.1038;1.0386,-3.0515,7.2638;.69,-3.2254,9.0049;-.6153,-2.7901,7.8767;-3.4625,-2.428,6.7754;-3.622,-2.164,7.8728;-3.2718,-.1086,6.623;-3.5954,.7743,6.0634;-5.5543,2.4038,7.1255;-4.5734,2.8566,6.895;-6.3293,3.1656,6.9346;-5.7215,1.5787,6.4116;-5.6168,1.9229,8.5737;-5.568,2.798,9.2454;-6.6022,1.4564,8.7594;-4.5186,.946,8.9975;-4.6365,.7132,10.071;-3.5194,1.4021,8.9023;-4.5649,-.4044,8.3017;-4.0133,-1.4051,8.8603;-5.5052,-.5822,7.7322;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.265012357498</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000341355363 0.000068220886 0.028030314660 0.008425479610</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119241612 0.000048189 0.000145289 0.000184855 0.000282000 0.000464210 0.000709032 0.000968801 0.001199947 0.001485273 0.001806803 0.001972758 0.003402691 0.004091468 0.004458091 0.004769173 0.005381572 0.006522340 0.007368007 0.007717190 0.009389254 0.009671155 0.012129729 0.015251331 0.017951110 0.019736766 0.022073388 0.022793435 0.026403870 0.031168986 0.032390772 0.032862158 0.036490050 0.039343569 0.042033497 0.042911335 0.043424073 0.045829548 0.048505743 0.049828433 0.050618059 0.051611959 0.052759709 0.053222058 0.053803952 0.055508919 0.056329062 0.058173823 0.058425250 0.060452997 0.063463184 0.068884501 0.072609123 0.074465389 0.076293246 0.076851557 0.077790329 0.080834772 0.082142641 0.089023179 0.090843235 0.095041616 0.099698492 0.102607095 0.106305299 0.108546014 0.110600855 0.112529439 0.113701318 0.114147633 0.117259607 0.124181373 0.132116774 0.135284507 0.139260001 0.140788805 0.151567305 0.160137021 0.163817135 0.166193335 0.166912244 0.174157160 0.177038712 0.180034115 0.191232381 0.204361914 0.208150206 0.215008924 0.222434011 0.234054044 0.262224336 0.287819581 0.301842600 0.313637700 0.353979569 0.367448842 0.396852879 0.408781378 0.466575228 0.505047145 0.524402793 0.562921473 0.615787989 0.624798808 0.650765819 0.705363682 0.742650749 0.756914347 0.758252080 0.772931531 0.777459351 0.782731834 0.788241104 0.793086287 0.794587735 0.803440967 0.811647979 0.821008174 0.832570229 0.841296440 0.844443680 0.848524083 0.850892523 0.877055743 0.881451593 0.893563499 0.909387541 0.915695277 0.918947516 0.922116750 0.926946546 0.941434545 1.054675048 1.100748815 1.275067767</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="-2.84793445" y3="-0.35923491" z3="2.76208287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.99805317" y3="0.3642245" z3="3.58249281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.65954745" y3="-0.21004976" z3="2.02651006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.89552473" y3="-0.09964338" z3="2.26911541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.82178769" y3="-1.7970482" z3="3.27631863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.03220658" y3="-1.89436173" z3="4.04344378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.53022431" y3="-2.47475904" z3="2.45419833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.15179165" y3="-2.29297447" z3="3.8522414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.02205683" y3="-3.32483243" z3="4.22093103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.91217206" y3="-2.33254014" z3="3.05080364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.7125927" y3="-1.438268" z3="5.00050603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.63135715" y3="-1.91992974" z3="5.38243357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.98299425" y3="-0.43190516" z3="4.64092821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.73792854" y3="-1.32996036" z3="6.14109763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.93073996" y3="0.00624945" z3="7.31214964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.92878693" y3="-0.63299623" z3="8.21098606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.78251728" y3="1.04390469" z3="7.6623633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.76136389" y3="-0.37921144" z3="6.39799032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.76743389" y3="0.26883676" z3="5.50221839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.9232395" y3="-1.40892469" z3="6.0331865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.6089196" y3="-0.28725645" z3="7.07459809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.81780748" y3="0.7670486" z3="7.33766691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.38056496" y3="-0.57778253" z3="6.33677476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.77077537" y3="-1.15413675" z3="8.32979122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.13965774" y3="-0.7559599" z3="9.14521184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.81284313" y3="-1.05800288" z3="8.68493135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.44177525" y3="-2.63051731" z3="8.11423442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.03099572" y3="-3.05137182" z3="7.27897936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.66875282" y3="-3.22212641" z3="9.017625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.6262434" y3="-2.78241634" z3="7.87937274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.44971755" y3="-2.42551146" z3="6.76683085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.6107655" y3="-2.16468678" z3="7.86549157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.26883558" y3="-0.10509296" z3="6.61873204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.59640469" y3="0.77709077" z3="6.0601473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.54719429" y3="2.40670676" z3="7.13409894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.56497387" y3="2.85798911" z3="6.90647753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.32003919" y3="3.17160008" z3="6.94673244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.71636733" y3="1.58564587" z3="6.41594891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.61178601" y3="1.91846248" z3="8.57974555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.56320092" y3="2.790124" z3="9.25601679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.59774145" y3="1.45159099" z3="8.76201119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.51448933" y3="0.93905843" z3="8.99994413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.63395532" y3="0.70096902" z3="10.0720789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.51495565" y3="1.39511857" z3="8.90858676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.55885197" y3="-0.40813464" z3="8.29805045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.00438929" y3="-1.40956786" z3="8.85374984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.49941177" y3="-0.58607904" z3="7.72952535">
                           <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 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 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-2.8479,-.3592,2.7621;-2.9981,.3642,3.5825;-3.6595,-.21,2.0265;-1.8955,-.0996,2.2691;-2.8218,-1.797,3.2763;-2.0322,-1.8944,4.0434;-2.5302,-2.4748,2.4542;-4.1518,-2.293,3.8522;-4.0221,-3.3248,4.2209;-4.9122,-2.3325,3.0508;-4.7126,-1.4383,5.0005;-5.6314,-1.9199,5.3824;-4.983,-.4319,4.6409;-3.7379,-1.33,6.1411;-1.9307,.0062,7.3121;-1.9288,-.633,8.211;-1.7825,1.0439,7.6624;-.7614,-.3792,6.398;-.7674,.2688,5.5022;-.9232,-1.4089,6.0332;.6089,-.2873,7.0746;.8178,.767,7.3377;1.3806,-.5778,6.3368;.7708,-1.1541,8.3298;.1397,-.756,9.1452;1.8128,-1.058,8.6849;.4418,-2.6305,8.1142;1.031,-3.0514,7.279;.6688,-3.2221,9.0176;-.6262,-2.7824,7.8794;-3.4497,-2.4255,6.7668;-3.6108,-2.1647,7.8655;-3.2688,-.1051,6.6187;-3.5964,.7771,6.0601;-5.5472,2.4067,7.1341;-4.565,2.858,6.9065;-6.32,3.1716,6.9467;-5.7164,1.5856,6.4159;-5.6118,1.9185,8.5797;-5.5632,2.7901,9.256;-6.5977,1.4516,8.762;-4.5145,.9391,8.9999;-4.634,.701,10.0721;-3.515,1.3951,8.9086;-4.5589,-.4081,8.2981;-4.0044,-1.4096,8.8537;-5.4994,-.5861,7.7295;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.265026281442</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000447126943 0.000070789099 0.028716068159 0.008418838322</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119237616 0.000061249 0.000144367 0.000186553 0.000257329 0.000460716 0.000710284 0.000970556 0.001201834 0.001487065 0.001810172 0.001973184 0.003402683 0.004091458 0.004458203 0.004769170 0.005382004 0.006522939 0.007368393 0.007718728 0.009389453 0.009671053 0.012130191 0.015251526 0.017951559 0.019739041 0.022074730 0.022795361 0.026403895 0.031168977 0.032390850 0.032862097 0.036489841 0.039343914 0.042034329 0.042911667 0.043424047 0.045830034 0.048505802 0.049828420 0.050617930 0.051612423 0.052759856 0.053222161 0.053803718 0.055508596 0.056328481 0.058173371 0.058425221 0.060452593 0.063463582 0.068886697 0.072609242 0.074465286 0.076293012 0.076851157 0.077790329 0.080835767 0.082143293 0.089023486 0.090843377 0.095042301 0.099699492 0.102607314 0.106305890 0.108546225 0.110601821 0.112529606 0.113701438 0.114147688 0.117260569 0.124184113 0.132116755 0.135284583 0.139259848 0.140788082 0.151567328 0.160137108 0.163817345 0.166193273 0.166912321 0.174157242 0.177038686 0.180034164 0.191232967 0.204361845 0.208150052 0.215008900 0.222433308 0.234052468 0.262223486 0.287820199 0.301842280 0.313637482 0.353981043 0.367448817 0.396852976 0.408781311 0.466575128 0.505047194 0.524402806 0.562921803 0.615788001 0.624799017 0.650765841 0.705363739 0.742650691 0.756914536 0.758253096 0.772931530 0.777459326 0.782731763 0.788241105 0.793086452 0.794587722 0.803440995 0.811647953 0.821008291 0.832570529 0.841296344 0.844443640 0.848524172 0.850892699 0.877055581 0.881452020 0.893563805 0.909388155 0.915695736 0.918947297 0.922116544 0.926946709 0.941436629 1.054677940 1.100760983 1.275071490</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="-2.8631717" y3="-0.36200964" z3="2.74059287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.01322544" y3="0.36651763" z3="3.55654909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.67977193" y3="-0.22306123" z3="2.00844358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.91514391" y3="-0.10015462" z3="2.24039934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.82562773" y3="-1.79603947" z3="3.26481253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.0320137" y3="-1.88325765" z3="4.02914324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.53358126" y3="-2.4775884" z3="2.4460321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.15020202" y3="-2.29598204" z3="3.84966065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.0138349" y3="-3.32576211" z3="4.22177559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.9144579" y3="-2.34216455" z3="3.0522579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.70885602" y3="-1.43969791" z3="4.9976102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.6260565" y3="-1.92176508" z3="5.38278696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.98148813" y3="-0.43423893" z3="4.63714728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.73143768" y3="-1.32901133" z3="6.13576506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.92865355" y3="0.01117483" z3="7.30902416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.92757075" y3="-0.62491929" z3="8.21009424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.78134796" y3="1.0500687" z3="7.65580874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.75732979" y3="-0.37744353" z3="6.39884265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.75938955" y3="0.26959403" z3="5.50244087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.91998978" y3="-1.40726921" z3="6.03475311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.610575" y3="-0.28715936" z3="7.080363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.82174539" y3="0.76747991" z3="7.34021305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.38422271" y3="-0.58306644" z3="6.34684001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.76438367" y3="-1.14949881" z3="8.33972413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.13223205" y3="-0.74493996" z3="9.15121126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.80554823" y3="-1.05649389" z3="8.698139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.42945312" y3="-2.62530887" z3="8.12951106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.02128101" y3="-3.05314405" z3="7.29965368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.64842658" y3="-3.21357493" z3="9.03703781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.63791033" y3="-2.7731053" z3="7.88931978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.43826929" y3="-2.42426022" z3="6.75984849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.60326548" y3="-2.16546281" z3="7.85957697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.26574183" y3="-0.10317035" z3="6.61408482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.59693322" y3="0.77891952" z3="6.0575854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.53929504" y3="2.41050552" z3="7.14347395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.55576976" y3="2.86055064" z3="6.9190141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.31004383" y3="3.17853073" z3="6.96028263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.71030632" y3="1.59414914" z3="6.42042227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.60583596" y3="1.91396167" z3="8.58619422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.5570864" y3="2.78169599" z3="9.26752354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.59239281" y3="1.44694366" z3="8.76488435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.50975682" y3="0.93140626" z3="9.00210051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.62977128" y3="0.68881406" z3="10.07316415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.50962857" y3="1.38670456" z3="8.91322073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.55503875" y3="-0.41300941" z3="8.29515055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.99958429" y3="-1.41578705" z3="8.84696469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.49557161" y3="-0.58933313" z3="7.72590753">
                           <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 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 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-2.8632,-.362,2.7406;-3.0132,.3665,3.5565;-3.6798,-.2231,2.0084;-1.9151,-.1002,2.2404;-2.8256,-1.796,3.2648;-2.032,-1.8833,4.0291;-2.5336,-2.4776,2.446;-4.1502,-2.296,3.8497;-4.0138,-3.3258,4.2218;-4.9145,-2.3422,3.0523;-4.7089,-1.4397,4.9976;-5.6261,-1.9218,5.3828;-4.9815,-.4342,4.6371;-3.7314,-1.329,6.1358;-1.9287,.0112,7.309;-1.9276,-.6249,8.2101;-1.7813,1.0501,7.6558;-.7573,-.3774,6.3988;-.7594,.2696,5.5024;-.92,-1.4073,6.0348;.6106,-.2872,7.0804;.8217,.7675,7.3402;1.3842,-.5831,6.3468;.7644,-1.1495,8.3397;.1322,-.7449,9.1512;1.8055,-1.0565,8.6981;.4295,-2.6253,8.1295;1.0213,-3.0531,7.2997;.6484,-3.2136,9.037;-.6379,-2.7731,7.8893;-3.4383,-2.4243,6.7598;-3.6033,-2.1655,7.8596;-3.2657,-.1032,6.6141;-3.5969,.7789,6.0576;-5.5393,2.4105,7.1435;-4.5558,2.8606,6.919;-6.31,3.1785,6.9603;-5.7103,1.5941,6.4204;-5.6058,1.914,8.5862;-5.5571,2.7817,9.2675;-6.5924,1.4469,8.7649;-4.5098,.9314,9.0021;-4.6298,.6888,10.0732;-3.5096,1.3867,8.9132;-4.555,-.413,8.2952;-3.9996,-1.4158,8.847;-5.4956,-.5893,7.7259;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.265030839542</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000314498845 0.000054232077 0.015610642599 0.004044646723</array>
               <array dataType="xsd:double" dictRef="g:threshold" 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">-0.119237981 0.000056121 0.000128671 0.000186006 0.000271371 0.000458181 0.000711833 0.000972709 0.001201631 0.001487586 0.001812537 0.001973218 0.003403346 0.004091447 0.004458193 0.004769456 0.005381993 0.006522725 0.007368465 0.007720771 0.009389497 0.009670928 0.012130305 0.015251849 0.017951573 0.019739889 0.022075588 0.022795688 0.026404116 0.031169015 0.032390774 0.032862071 0.036489797 0.039344276 0.042034648 0.042911808 0.043424033 0.045830237 0.048505905 0.049828381 0.050617911 0.051612538 0.052759794 0.053222053 0.053803581 0.055508033 0.056327507 0.058174250 0.058425077 0.060451995 0.063463787 0.068888204 0.072609342 0.074465240 0.076293144 0.076851304 0.077790445 0.080835093 0.082142998 0.089023913 0.090843581 0.095042945 0.099699875 0.102607486 0.106305928 0.108546539 0.110602261 0.112529979 0.113701427 0.114147802 0.117261417 0.124185304 0.132116733 0.135284738 0.139259897 0.140787899 0.151567146 0.160137768 0.163817095 0.166193214 0.166912364 0.174157033 0.177038703 0.180034177 0.191232822 0.204361780 0.208150174 0.215007071 0.222434419 0.234051513 0.262223295 0.287820556 0.301841910 0.313637909 0.353980714 0.367449158 0.396853021 0.408782164 0.466575006 0.505047136 0.524402784 0.562921911 0.615787979 0.624799039 0.650765774 0.705363838 0.742650816 0.756914625 0.758253071 0.772931543 0.777459307 0.782731903 0.788241144 0.793086457 0.794587706 0.803440934 0.811647943 0.821008289 0.832570506 0.841296179 0.844443702 0.848524182 0.850892653 0.877055354 0.881452091 0.893563808 0.909388273 0.915695678 0.918949000 0.922116257 0.926947000 0.941437620 1.054679810 1.100767677 1.275070773</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="-2.86677032" y3="-0.36098969" z3="2.73406564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.01790772" y3="0.36888418" z3="3.54857377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.68328616" y3="-0.22424108" z3="2.00167123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.91905963" y3="-0.09901029" z3="2.23356887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.827627" y3="-1.79395299" z3="3.2605151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.0339739" y3="-1.87919802" z3="4.02480917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.53488008" y3="-2.47638957" z3="2.44275018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.15157906" y3="-2.29427648" z3="3.84612743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.01464091" y3="-3.32391193" z3="4.21815391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.91618702" y3="-2.34075519" z3="3.04923341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.70978074" y3="-1.43823665" z3="4.99447389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.62727758" y3="-1.91993675" z3="5.37935373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.98178526" y3="-0.43240914" z3="4.63470042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.73242307" y3="-1.32910308" z3="6.13277253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.9289904" y3="0.00970562" z3="7.30711952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.92903576" y3="-0.62416272" z3="8.20984763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.78015599" y3="1.04932206" z3="7.65112344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.75795649" y3="-0.38320185" z3="6.39827886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.76029334" y3="0.25958774" z3="5.49879095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.92057232" y3="-1.41476765" z3="6.03913278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.61014657" y3="-0.28931627" z3="7.0789558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.82146172" y3="0.76681361" z3="7.33261915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.38359903" y3="-0.58958947" z3="6.34695743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.76436756" y3="-1.14406645" z3="8.34334309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.13155409" y3="-0.73534212" z3="9.15229275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.80527266" y3="-1.04788897" z3="8.70154415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.43118344" y3="-2.62139971" z3="8.14165328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.02362876" y3="-3.05352488" z3="7.31445494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.65056782" y3="-3.20392626" z3="9.05264846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.63581456" y3="-2.77191803" z3="7.90213061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.43941108" y3="-2.42519544" z3="6.75508756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.60337429" y3="-2.16817645" z3="7.85511492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.26649648" y3="-0.1039446" z3="6.61278011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.59766708" y3="0.77866408" z3="6.05711705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.53611408" y3="2.41154709" z3="7.14742282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.55189735" y3="2.86045582" z3="6.92370837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.30567812" y3="3.18114617" z3="6.96588811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.70854525" y3="1.59693272" z3="6.42279904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.60320429" y3="1.91225498" z3="8.58912194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.55354" y3="2.77859876" z3="9.27211762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.59027447" y3="1.44597325" z3="8.76690361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.50815476" y3="0.9277894" z3="9.00316741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.62842303" y3="0.68336753" z3="10.07378909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.50752338" y3="1.38216357" z3="8.91513615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.55446488" y3="-0.41534246" z3="8.29390551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.99893466" y3="-1.41917179" z3="8.84420381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.4955652" y3="-0.5905233" z3="7.7254266">
                           <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 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 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-2.8668,-.361,2.7341;-3.0179,.3689,3.5486;-3.6833,-.2242,2.0017;-1.9191,-.099,2.2336;-2.8276,-1.794,3.2605;-2.034,-1.8792,4.0248;-2.5349,-2.4764,2.4428;-4.1516,-2.2943,3.8461;-4.0146,-3.3239,4.2182;-4.9162,-2.3408,3.0492;-4.7098,-1.4382,4.9945;-5.6273,-1.9199,5.3794;-4.9818,-.4324,4.6347;-3.7324,-1.3291,6.1328;-1.929,.0097,7.3071;-1.929,-.6242,8.2098;-1.7802,1.0493,7.6511;-.758,-.3832,6.3983;-.7603,.2596,5.4988;-.9206,-1.4148,6.0391;.6101,-.2893,7.079;.8215,.7668,7.3326;1.3836,-.5896,6.347;.7644,-1.1441,8.3433;.1316,-.7353,9.1523;1.8053,-1.0479,8.7015;.4312,-2.6214,8.1417;1.0236,-3.0535,7.3145;.6506,-3.2039,9.0526;-.6358,-2.7719,7.9021;-3.4394,-2.4252,6.7551;-3.6034,-2.1682,7.8551;-3.2665,-.1039,6.6128;-3.5977,.7787,6.0571;-5.5361,2.4115,7.1474;-4.5519,2.8605,6.9237;-6.3057,3.1811,6.9659;-5.7085,1.5969,6.4228;-5.6032,1.9123,8.5891;-5.5535,2.7786,9.2721;-6.5903,1.446,8.7669;-4.5082,.9278,9.0032;-4.6284,.6834,10.0738;-3.5075,1.3822,8.9151;-4.5545,-.4153,8.2939;-3.9989,-1.4192,8.8442;-5.4956,-.5905,7.7254;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.265031271719</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000232321812 0.000042002472 0.003337063747 0.000936623024</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001936968365 0.001291312243</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.119238602 0.000050548 0.000147467 0.000189675 0.000269940 0.000456346 0.000710239 0.000973306 0.001201406 0.001488436 0.001819977 0.001973982 0.003403714 0.004091756 0.004457953 0.004769487 0.005382009 0.006522722 0.007368894 0.007721755 0.009389622 0.009670925 0.012130352 0.015251867 0.017951720 0.019741625 0.022075977 0.022797167 0.026404100 0.031168913 0.032390713 0.032862052 0.036490161 0.039344940 0.042036407 0.042913496 0.043424182 0.045830616 0.048506065 0.049828404 0.050617924 0.051612751 0.052759912 0.053222123 0.053803649 0.055509791 0.056328122 0.058174637 0.058424937 0.060451820 0.063464316 0.068888408 0.072609551 0.074464813 0.076293764 0.076851826 0.077790746 0.080835990 0.082142704 0.089024394 0.090843562 0.095043871 0.099700784 0.102607606 0.106306318 0.108546851 0.110603352 0.112529695 0.113701666 0.114148170 0.117262246 0.124187928 0.132116741 0.135284678 0.139259834 0.140789207 0.151568336 0.160138472 0.163818649 0.166193789 0.166912497 0.174157813 0.177038888 0.180034180 0.191232890 0.204362095 0.208149914 0.215008867 0.222434736 0.234051433 0.262228178 0.287820625 0.301842046 0.313639140 0.353981208 0.367449194 0.396853049 0.408782978 0.466575086 0.505047404 0.524402799 0.562923091 0.615788206 0.624799127 0.650766552 0.705363902 0.742651603 0.756914864 0.758253103 0.772931792 0.777460048 0.782732334 0.788241156 0.793086544 0.794587729 0.803440944 0.811647935 0.821008242 0.832570561 0.841296202 0.844443660 0.848525127 0.850893489 0.877055557 0.881452245 0.893564292 0.909399693 0.915696967 0.918950775 0.922120603 0.926948136 0.941438690 1.054687152 1.100787489 1.275072720</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="-2.86692753" y3="-0.36092535" z3="2.73471333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.01806755" y3="0.36893027" z3="3.54922581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.68370577" y3="-0.2245103" z3="2.0024874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.91939437" y3="-0.0986506" z3="2.23394979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.82723965" y3="-1.793872" z3="3.26129024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.03347102" y3="-1.87875962" z3="4.02555651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.53431358" y3="-2.47626852" z3="2.44355979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.15100838" y3="-2.29466422" z3="3.8470203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.01367468" y3="-3.32423386" z3="4.21920296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.91564831" y3="-2.34154547" z3="3.05012099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.70951927" y3="-1.43870543" z3="4.99527719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.62694391" y3="-1.92063538" z3="5.38010389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.98171913" y3="-0.43293856" z3="4.63538012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.73224101" y3="-1.32925485" z3="6.13366173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.9288593" y3="0.00961707" z3="7.30790071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.92866456" y3="-0.62509875" z3="8.20994757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.78037741" y3="1.04887973" z3="7.65307001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.75776497" y3="-0.38193479" z3="6.39867441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.7600715" y3="0.26199656" z3="5.49998752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.92045133" y3="-1.41304362" z3="6.03820903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.61036835" y3="-0.28883718" z3="7.07960327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.82173904" y3="0.76694289" z3="7.33478151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.38384356" y3="-0.58796257" z3="6.34723907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.76447658" y3="-1.14540958" z3="8.34281568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.131623" y3="-0.73790101" z3="9.15223489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.8054104" y3="-1.04967709" z3="8.70129476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.43114964" y3="-2.62249281" z3="8.13903087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.02374419" y3="-3.05339491" z3="7.31139541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="0.65028201" y3="-3.20633706" z3="9.04931139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-0.63589573" y3="-2.77270601" z3="7.89898673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.43940155" y3="-2.42516031" z3="6.75651353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.60368166" y3="-2.16757784" z3="7.85646125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.26623967" y3="-0.10395868" z3="6.6132913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.59722848" y3="0.77859332" z3="6.05742041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.53656056" y3="2.411284" z3="7.14625161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.55244129" y3="2.86027239" z3="6.92234167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.30626836" y3="3.18059185" z3="6.96425343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.70874821" y3="1.59625843" z3="6.42206884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.60366646" y3="1.91279439" z3="8.58820742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.55414694" y3="2.77949461" z3="9.27071283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.59066909" y3="1.44649805" z3="8.76622137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.50852287" y3="0.92872566" z3="9.00280324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.6287767" y3="0.68487424" z3="10.07354177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.50798657" y3="1.38319841" z3="8.91449412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.55470799" y3="-0.41474804" z3="8.29424362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.99944876" y3="-1.41833869" z3="8.84500333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.49566668" y3="-0.59007148" z3="7.72548919">
                           <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 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 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 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-2.8669,-.3609,2.7347;-3.0181,.3689,3.5492;-3.6837,-.2245,2.0025;-1.9194,-.0987,2.2339;-2.8272,-1.7939,3.2613;-2.0335,-1.8788,4.0256;-2.5343,-2.4763,2.4436;-4.151,-2.2947,3.847;-4.0137,-3.3242,4.2192;-4.9156,-2.3415,3.0501;-4.7095,-1.4387,4.9953;-5.6269,-1.9206,5.3801;-4.9817,-.4329,4.6354;-3.7322,-1.3293,6.1337;-1.9289,.0096,7.3079;-1.9287,-.6251,8.2099;-1.7804,1.0489,7.6531;-.7578,-.3819,6.3987;-.7601,.262,5.5;-.9205,-1.413,6.0382;.6104,-.2888,7.0796;.8217,.7669,7.3348;1.3838,-.588,6.3472;.7645,-1.1454,8.3428;.1316,-.7379,9.1522;1.8054,-1.0497,8.7013;.4311,-2.6225,8.139;1.0237,-3.0534,7.3114;.6503,-3.2063,9.0493;-.6359,-2.7727,7.899;-3.4394,-2.4252,6.7565;-3.6037,-2.1676,7.8565;-3.2662,-.104,6.6133;-3.5972,.7786,6.0574;-5.5366,2.4113,7.1463;-4.5524,2.8603,6.9223;-6.3063,3.1806,6.9643;-5.7087,1.5963,6.4221;-5.6037,1.9128,8.5882;-5.5541,2.7795,9.2707;-6.5907,1.4465,8.7662;-4.5085,.9287,9.0028;-4.6288,.6849,10.0735;-3.508,1.3832,8.9145;-4.5547,-.4147,8.2942;-3.9994,-1.4183,8.845;-5.4957,-.5901,7.7255;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-739.265031401354</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">-1009.45587753 19.10786759 29.04858181 38.22738185 48.41432939 54.91918058 73.29495582 97.45557346 104.69280554 123.32623672 136.51500181 150.73585770 181.61548434 186.37771678 204.43540444 246.00096364 258.37169847 261.34736309 294.18165069 312.89037201 316.27769369 324.97838117 358.21891558 365.82837706 400.48660430 435.67575746 448.11428877 472.24937243 506.23068986 535.00666312 587.23468991 634.15850786 667.92406953 741.03237656 755.55186409 775.27506514 786.06129288 814.12972563 842.16296933 848.39463465 861.10524216 870.07101384 889.00339884 912.29247661 917.06358200 941.98761579 981.15250425 987.10082917 988.77313902 1003.63773283 1028.90039443 1041.49354838 1052.68589770 1074.58755402 1103.67962480 1116.17766249 1120.29617769 1128.41402848 1131.24087968 1141.75512055 1150.00602209 1154.82124939 1161.00981294 1190.83263059 1211.12427888 1228.27726277 1263.94452246 1268.05907697 1269.92647257 1283.63070799 1309.49229170 1322.93693805 1326.86101946 1339.02069410 1352.38758000 1367.05327974 1376.62146532 1387.31769628 1396.00314812 1398.14272148 1404.03997854 1408.71124575 1410.91627234 1425.11733984 1431.02268356 1431.77621519 1435.59476166 1465.44589822 1471.54876955 1476.97848845 1482.47316194 1487.22651660 1487.76504987 1491.64680088 1492.63618836 1496.30085231 1497.16388630 1498.30705413 1503.87100208 1504.37302551 1508.32176723 1517.82182865 1539.06798211 1633.13272570 1682.61923707 1822.92435492 2968.63572557 3022.75051828 3028.93143192 3029.36422824 3032.64655440 3038.59002653 3038.99409475 3042.70188491 3044.34050330 3046.88572869 3048.55234788 3052.23106074 3060.55638012 3071.43910884 3086.72444790 3088.99556474 3093.79254607 3098.51894663 3105.60681314 3118.59844519 3119.52337314 3120.74575429 3121.20895832 3122.89040035 3125.21500813 3129.24704061 3129.57987749 3130.06644362 3200.83582744</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:-.518,-3.5987,1.5737;.0437,-2.7019,1.8887;.165,-4.4655,1.6379;-1.3258,-3.7522,2.3094;-1.0858,-3.4428,.1646;-1.7218,-2.5398,.1265;-1.7546,-4.2936,-.0567;-.0306,-3.3672,-.9431;-.5367,-3.2321,-1.9142;.5188,-4.3248,-.9988;.9968,-2.2361,-.7748;1.6679,-2.236,-1.6533;1.6152,-2.4011,.1227;.3329,-.8883,-.6998;-.5429,1.0086,.7349;-.6828,1.6974,-.1151;-.1852,1.6212,1.5823;-1.8866,.3749,1.1149;-1.7404,-.3091,1.971;-2.2304,-.2538,.2745;-2.9726,1.3951,1.467;-2.6771,1.9443,2.381;-3.8962,.8437,1.7259;-3.2924,2.4083,.3605;-2.4375,3.095,.2217;-4.131,3.0415,.7025;-3.6503,1.773,-.9822;-4.4817,1.0529,-.8724;-3.9632,2.5397,-1.7113;-2.7944,1.2303,-1.4201;-.3044,-.4941,-1.7549;.1097,.5516,-1.9505;.5049,-.0212,.3805;1.0955,-.4145,1.2136;3.6784,.4834,1.5802;2.9568,.6432,2.4012;4.6668,.2957,2.0332;3.3826,-.4351,1.0444;3.734,1.6915,.6476;4.1554,2.5512,1.1979;4.4442,1.4839,-.1745;2.3968,2.1305,.0484;2.5546,3.0394,-.5593;1.6824,2.4226,.8356;1.7665,1.1322,-.9081;.9233,1.5508,-1.7641;2.4517,.3099,-1.2145;</scalar>
</formula>
</molecule>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.51800254" y3="-3.59872747" z3="1.57368974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.04370824" y3="-2.70193806" z3="1.88867045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.16501479" y3="-4.46547464" z3="1.63793337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.32582608" y3="-3.75219772" z3="2.30937938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.08578095" y3="-3.44281363" z3="0.1646074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.72176547" y3="-2.53979145" z3="0.12650071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.75459086" y3="-4.29362968" z3="-0.05665974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-0.03055259" y3="-3.36718243" z3="-0.94309708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-0.53667916" y3="-3.23212218" z3="-1.91417315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="0.51880204" y3="-4.32480071" z3="-0.99875051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="0.99680445" y3="-2.23611325" z3="-0.77483011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="1.66787702" y3="-2.23598709" z3="-1.65328195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="1.61518077" y3="-2.40113501" z3="0.12270218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="0.33290517" y3="-0.88830649" z3="-0.69982161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.54290526" y3="1.0085641" z3="0.73490444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.6828279" y3="1.69742881" z3="-0.11506015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-0.18521513" y3="1.62119141" z3="1.58225392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.88663595" y3="0.37492674" z3="1.11485019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.74043322" y3="-0.30913327" z3="1.97099137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-2.23036302" y3="-0.2537692" z3="0.27450461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-2.972618" y3="1.39510183" z3="1.46699482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-2.67707054" y3="1.94434103" z3="2.38102602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-3.89623362" y3="0.84372035" z3="1.72585745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-3.29241606" y3="2.40827401" z3="0.36047661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.43748681" y3="3.09498419" z3="0.22172705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-4.13102968" y3="3.04147725" z3="0.70252345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-3.65027333" y3="1.77296277" z3="-0.98218038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-4.48174682" y3="1.05294261" z3="-0.87241619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-3.96318429" y3="2.53972821" z3="-1.71133141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-2.79442071" y3="1.23026105" z3="-1.42008693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-0.30440904" y3="-0.49410405" z3="-1.7548776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="0.10968069" y3="0.55159214" z3="-1.95050698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="0.50492888" y3="-0.02119483" z3="0.38049208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="1.09545844" y3="-0.41450294" z3="1.21357529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="3.67838705" y3="0.48343211" z3="1.58022715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="2.95681283" y3="0.64322614" z3="2.40121038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="4.66681432" y3="0.29574729" z3="2.03321053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="3.38260105" y3="-0.43514237" z3="1.04442166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="3.73395038" y3="1.69147047" z3="0.64760307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="4.15535165" y3="2.5511657" z3="1.19785771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="4.44417021" y3="1.48388284" z3="-0.17446178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="2.39684003" y3="2.13052293" z3="0.04844591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="2.55464818" y3="3.03944846" z3="-0.55930114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="1.68238382" y3="2.42258407" z3="0.8356368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="1.76645444" y3="1.13219504" z3="-0.90814533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="0.92332279" y3="1.55082165" z3="-1.76413835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="2.45172374" y3="0.30989622" z3="-1.21450104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" 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 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/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:-.518,-3.5987,1.5737;.0437,-2.7019,1.8887;.165,-4.4655,1.6379;-1.3258,-3.7522,2.3094;-1.0858,-3.4428,.1646;-1.7218,-2.5398,.1265;-1.7546,-4.2936,-.0567;-.0306,-3.3672,-.9431;-.5367,-3.2321,-1.9142;.5188,-4.3248,-.9988;.9968,-2.2361,-.7748;1.6679,-2.236,-1.6533;1.6152,-2.4011,.1227;.3329,-.8883,-.6998;-.5429,1.0086,.7349;-.6828,1.6974,-.1151;-.1852,1.6212,1.5823;-1.8866,.3749,1.1149;-1.7404,-.3091,1.971;-2.2304,-.2538,.2745;-2.9726,1.3951,1.467;-2.6771,1.9443,2.381;-3.8962,.8437,1.7259;-3.2924,2.4083,.3605;-2.4375,3.095,.2217;-4.131,3.0415,.7025;-3.6503,1.773,-.9822;-4.4817,1.0529,-.8724;-3.9632,2.5397,-1.7113;-2.7944,1.2303,-1.4201;-.3044,-.4941,-1.7549;.1097,.5516,-1.9505;.5049,-.0212,.3805;1.0955,-.4145,1.2136;3.6784,.4834,1.5802;2.9568,.6432,2.4012;4.6668,.2957,2.0332;3.3826,-.4351,1.0444;3.734,1.6915,.6476;4.1554,2.5512,1.1979;4.4442,1.4839,-.1745;2.3968,2.1305,.0484;2.5546,3.0394,-.5593;1.6824,2.4226,.8356;1.7665,1.1322,-.9081;.9233,1.5508,-1.7641;2.4517,.3099,-1.2145;</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">-739.265031401354</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.430288923636</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.834742477718</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">0.447824173603</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451600911880</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.813430489474</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">0.000053468324</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">0.000116120327</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.380913904166</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.884117497188</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">-739.265031401354</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.430288923636</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.834742477718</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">0.447824173603</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451600911880</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.813430489474</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>
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            </module>
         </module>
      </module>
   </module>
</module>
